REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d4a_1_C DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.374 176.094 -1.199 0.000 1.182 1 V CA 0.000 61.863 62.300 -0.728 0.000 1.235 1 V CB 0.000 31.305 31.823 -0.863 0.000 1.184 2 G N -0.016 107.685 108.800 -1.831 0.000 2.723 2 G HA2 0.621 4.521 3.960 -0.099 0.000 0.295 2 G HA3 0.621 4.521 3.960 -0.099 0.000 0.295 2 G C -0.341 173.654 174.900 -1.509 0.000 1.464 2 G CA -0.037 44.159 45.100 -1.508 0.000 1.012 2 G HN 0.716 nan 8.290 nan 0.000 0.522 3 R N 0.821 120.770 120.500 -0.919 0.000 2.308 3 R HA 0.177 4.457 4.340 -0.099 0.000 0.202 3 R C 0.573 176.676 176.300 -0.328 0.000 0.898 3 R CA 0.070 55.675 56.100 -0.825 0.000 1.046 3 R CB 0.709 30.724 30.300 -0.474 0.000 1.026 3 R HN 0.302 nan 8.270 nan 0.000 0.512 4 R N 0.706 121.154 120.500 -0.086 0.000 2.387 4 R HA 0.532 4.813 4.340 -0.099 0.000 0.314 4 R C -1.164 175.379 176.300 0.405 0.000 0.958 4 R CA -0.326 55.885 56.100 0.185 0.000 0.846 4 R CB 2.082 32.431 30.300 0.081 0.000 1.147 4 R HN 0.018 nan 8.270 nan 0.000 0.447 5 A N 3.084 126.119 122.820 0.358 0.000 2.374 5 A HA 0.648 4.909 4.320 -0.099 0.000 0.317 5 A C -1.616 176.000 177.584 0.054 0.000 1.094 5 A CA -0.653 51.492 52.037 0.180 0.000 0.765 5 A CB 1.440 20.401 19.000 -0.065 0.000 1.268 5 A HN 0.532 nan 8.150 nan 0.000 0.438 6 L N 2.449 123.671 121.223 -0.002 0.000 2.349 6 L HA 0.762 5.042 4.340 -0.099 0.000 0.278 6 L C -1.660 175.104 176.870 -0.175 0.000 0.996 6 L CA -0.339 54.468 54.840 -0.054 0.000 0.825 6 L CB 1.250 43.306 42.059 -0.005 0.000 1.243 6 L HN 0.490 nan 8.230 nan 0.000 0.412 7 I N 6.163 126.623 120.570 -0.184 0.000 2.330 7 I HA 0.390 4.500 4.170 -0.099 0.000 0.289 7 I C -0.435 175.510 176.117 -0.287 0.000 1.001 7 I CA -0.385 60.772 61.300 -0.239 0.000 1.193 7 I CB 1.729 39.625 38.000 -0.174 0.000 1.345 7 I HN 0.259 nan 8.210 nan 0.000 0.461 8 V N 7.161 126.814 119.914 -0.434 0.000 2.350 8 V HA 0.416 4.476 4.120 -0.099 0.000 0.276 8 V C -0.234 175.693 176.094 -0.279 0.000 1.028 8 V CA -0.644 61.363 62.300 -0.488 0.000 0.860 8 V CB 1.340 32.651 31.823 -0.852 0.000 0.990 8 V HN 0.490 nan 8.190 nan 0.000 0.453 9 L N 5.047 126.155 121.223 -0.191 0.000 2.329 9 L HA 0.890 5.171 4.340 -0.099 0.000 0.279 9 L C 0.232 177.110 176.870 0.014 0.000 1.014 9 L CA -0.187 54.624 54.840 -0.048 0.000 0.814 9 L CB 1.719 43.764 42.059 -0.024 0.000 1.257 9 L HN 0.652 nan 8.230 nan 0.000 0.424 10 A N 4.457 127.351 122.820 0.123 0.000 3.105 10 A HA 0.553 4.813 4.320 -0.099 0.000 0.336 10 A C -1.040 176.723 177.584 0.299 0.000 1.042 10 A CA -0.311 51.842 52.037 0.194 0.000 0.851 10 A CB -0.497 18.550 19.000 0.079 0.000 1.068 10 A HN 0.763 nan 8.150 nan 0.000 0.477 11 H N 0.664 119.848 119.070 0.190 0.000 3.026 11 H HA 0.256 4.754 4.556 -0.097 0.000 0.352 11 H C 0.723 175.875 175.328 -0.294 0.000 1.090 11 H CA 0.270 56.304 56.048 -0.022 0.000 1.268 11 H CB 2.369 32.147 29.762 0.026 0.000 1.816 11 H HN 0.436 nan 8.280 nan 0.000 0.518 12 S N 2.525 117.809 115.700 -0.692 0.000 2.489 12 S HA 0.030 4.441 4.470 -0.099 0.000 0.228 12 S C 0.152 174.659 174.600 -0.155 0.000 0.995 12 S CA 0.218 57.956 58.200 -0.770 0.000 0.934 12 S CB 0.270 62.839 63.200 -1.052 0.000 0.771 12 S HN 0.456 nan 8.310 nan 0.000 0.522 13 E N 1.249 121.534 120.200 0.142 0.000 2.151 13 E HA 0.358 4.648 4.350 -0.099 0.000 0.275 13 E C 0.096 176.590 176.600 -0.177 0.000 0.936 13 E CA -0.427 55.963 56.400 -0.017 0.000 0.777 13 E CB 1.276 30.997 29.700 0.035 0.000 1.108 13 E HN 0.248 nan 8.360 nan 0.000 0.401 14 R N 0.693 120.991 120.500 -0.337 0.000 2.280 14 R HA -0.058 4.222 4.340 -0.099 0.000 0.207 14 R C 1.401 177.401 176.300 -0.501 0.000 1.043 14 R CA 1.357 56.978 56.100 -0.797 0.000 1.006 14 R CB 0.122 29.952 30.300 -0.783 0.000 0.885 14 R HN 0.518 nan 8.270 nan 0.000 0.467 15 T N -2.330 112.077 114.554 -0.245 0.000 3.107 15 T HA 0.049 4.339 4.350 -0.099 0.000 0.249 15 T C 0.925 175.574 174.700 -0.086 0.000 1.096 15 T CA -0.011 62.012 62.100 -0.127 0.000 1.012 15 T CB 0.105 68.924 68.868 -0.082 0.000 0.977 15 T HN 0.079 nan 8.240 nan 0.000 0.527 16 S N 0.382 115.983 115.700 -0.164 0.000 2.608 16 S HA 0.370 4.781 4.470 -0.099 0.000 0.261 16 S C 0.660 175.219 174.600 -0.067 0.000 1.314 16 S CA -0.823 57.245 58.200 -0.220 0.000 0.992 16 S CB 0.311 63.004 63.200 -0.845 0.000 0.935 16 S HN 0.154 nan 8.310 nan 0.000 0.564 17 F N 1.516 121.371 119.950 -0.157 0.000 2.259 17 F HA 0.018 4.485 4.527 -0.100 0.000 0.298 17 F C 2.169 177.905 175.800 -0.107 0.000 1.088 17 F CA 1.315 59.258 58.000 -0.095 0.000 1.358 17 F CB -0.584 38.366 39.000 -0.082 0.000 1.040 17 F HN 0.636 nan 8.300 nan 0.000 0.505 18 N N -0.518 118.119 118.700 -0.106 0.000 2.104 18 N HA -0.289 4.391 4.740 -0.099 0.000 0.190 18 N C 1.886 177.293 175.510 -0.171 0.000 1.024 18 N CA 1.772 54.737 53.050 -0.142 0.000 0.853 18 N CB -0.702 37.765 38.487 -0.033 0.000 1.008 18 N HN 0.406 nan 8.380 nan 0.000 0.424 19 Y N 1.708 121.857 120.300 -0.252 0.000 2.181 19 Y HA -0.143 4.347 4.550 -0.100 0.000 0.288 19 Y C 2.399 178.180 175.900 -0.199 0.000 1.146 19 Y CA 1.534 59.525 58.100 -0.182 0.000 1.164 19 Y CB -0.387 37.973 38.460 -0.165 0.000 0.982 19 Y HN 0.056 nan 8.280 nan 0.000 0.515 20 A N 0.254 122.980 122.820 -0.158 0.000 1.883 20 A HA -0.230 4.030 4.320 -0.099 0.000 0.217 20 A C 2.220 179.581 177.584 -0.373 0.000 1.186 20 A CA 2.058 53.936 52.037 -0.266 0.000 0.624 20 A CB -0.719 18.056 19.000 -0.375 0.000 0.822 20 A HN 0.486 nan 8.150 nan 0.000 0.444 21 M N -0.367 118.937 119.600 -0.493 0.000 2.149 21 M HA -0.144 4.276 4.480 -0.099 0.000 0.261 21 M C 2.159 178.391 176.300 -0.113 0.000 1.064 21 M CA 1.911 57.018 55.300 -0.322 0.000 1.102 21 M CB -1.007 31.345 32.600 -0.414 0.000 1.369 21 M HN 0.567 nan 8.290 nan 0.000 0.408 22 K N 0.261 120.528 120.400 -0.220 0.000 2.057 22 K HA -0.167 4.094 4.320 -0.099 0.000 0.206 22 K C 1.700 178.149 176.600 -0.251 0.000 1.050 22 K CA 1.141 57.298 56.287 -0.216 0.000 0.935 22 K CB 0.095 32.401 32.500 -0.323 0.000 0.715 22 K HN 0.189 nan 8.250 nan 0.000 0.439 23 E N 0.460 120.452 120.200 -0.346 0.000 2.110 23 E HA -0.148 4.142 4.350 -0.099 0.000 0.193 23 E C 1.900 178.398 176.600 -0.170 0.000 0.988 23 E CA 1.089 57.328 56.400 -0.269 0.000 0.804 23 E CB -0.195 29.354 29.700 -0.253 0.000 0.745 23 E HN 0.421 nan 8.360 nan 0.000 0.458 24 A N 1.517 124.252 122.820 -0.141 0.000 1.873 24 A HA -0.068 4.192 4.320 -0.099 0.000 0.215 24 A C 2.446 179.925 177.584 -0.175 0.000 1.186 24 A CA 2.043 54.014 52.037 -0.109 0.000 0.616 24 A CB -0.638 18.343 19.000 -0.031 0.000 0.823 24 A HN 0.268 nan 8.150 nan 0.000 0.442 25 A N -0.014 122.703 122.820 -0.173 0.000 1.883 25 A HA 0.104 4.365 4.320 -0.099 0.000 0.217 25 A C 2.545 179.960 177.584 -0.281 0.000 1.186 25 A CA 2.401 54.248 52.037 -0.318 0.000 0.624 25 A CB -1.180 17.732 19.000 -0.147 0.000 0.822 25 A HN 1.108 nan 8.150 nan 0.000 0.444 26 A N -0.120 122.579 122.820 -0.202 0.000 1.865 26 A HA 0.075 4.336 4.320 -0.099 0.000 0.217 26 A C 2.570 180.067 177.584 -0.145 0.000 1.191 26 A CA 2.618 54.555 52.037 -0.167 0.000 0.623 26 A CB -1.243 17.672 19.000 -0.142 0.000 0.826 26 A HN 1.169 nan 8.150 nan 0.000 0.444 27 A N -0.261 122.479 122.820 -0.133 0.000 1.865 27 A HA 0.105 4.366 4.320 -0.099 0.000 0.217 27 A C 2.569 180.084 177.584 -0.114 0.000 1.191 27 A CA 2.545 54.521 52.037 -0.102 0.000 0.623 27 A CB -1.228 17.718 19.000 -0.089 0.000 0.826 27 A HN 1.188 nan 8.150 nan 0.000 0.444 28 A N -0.737 121.982 122.820 -0.168 0.000 1.883 28 A HA -0.061 4.200 4.320 -0.099 0.000 0.217 28 A C 2.057 179.532 177.584 -0.182 0.000 1.186 28 A CA 1.880 53.804 52.037 -0.188 0.000 0.624 28 A CB -0.634 18.194 19.000 -0.287 0.000 0.822 28 A HN 0.411 nan 8.150 nan 0.000 0.444 29 L N -0.307 120.757 121.223 -0.264 0.000 2.056 29 L HA -0.130 4.151 4.340 -0.099 0.000 0.207 29 L C 2.408 179.279 176.870 0.001 0.000 1.078 29 L CA 2.058 56.721 54.840 -0.296 0.000 0.749 29 L CB -0.606 41.139 42.059 -0.523 0.000 0.901 29 L HN 0.333 nan 8.230 nan 0.000 0.433 30 K N -0.392 120.000 120.400 -0.014 0.000 2.026 30 K HA -0.210 4.051 4.320 -0.099 0.000 0.208 30 K C 2.112 178.740 176.600 0.048 0.000 1.048 30 K CA 1.444 57.756 56.287 0.042 0.000 0.929 30 K CB -0.168 32.333 32.500 0.001 0.000 0.713 30 K HN 0.180 nan 8.250 nan 0.000 0.439 31 K N 0.835 121.242 120.400 0.012 0.000 2.074 31 K HA -0.124 4.137 4.320 -0.099 0.000 0.209 31 K C 1.496 178.121 176.600 0.041 0.000 1.048 31 K CA 1.231 57.525 56.287 0.012 0.000 0.926 31 K CB 0.092 32.584 32.500 -0.014 0.000 0.713 31 K HN -0.074 nan 8.250 nan 0.000 0.444 32 K N -0.300 120.154 120.400 0.090 0.000 2.522 32 K HA 0.063 4.324 4.320 -0.099 0.000 0.194 32 K C 0.711 177.389 176.600 0.130 0.000 1.026 32 K CA 0.763 57.129 56.287 0.132 0.000 1.119 32 K CB 0.586 33.216 32.500 0.216 0.000 0.856 32 K HN 0.462 nan 8.250 nan 0.000 0.513 33 G N 0.650 109.510 108.800 0.100 0.000 2.157 33 G HA2 -0.220 3.680 3.960 -0.099 0.000 0.248 33 G HA3 -0.220 3.680 3.960 -0.099 0.000 0.248 33 G C -0.311 174.601 174.900 0.020 0.000 0.979 33 G CA -0.211 44.903 45.100 0.024 0.000 0.650 33 G HN 0.221 nan 8.290 nan 0.000 0.529 34 W N 0.639 121.895 121.300 -0.074 0.000 2.184 34 W HA 0.584 5.185 4.660 -0.098 0.000 0.338 34 W C 0.797 177.278 176.519 -0.064 0.000 1.257 34 W CA -0.253 57.045 57.345 -0.078 0.000 1.243 34 W CB 0.617 30.030 29.460 -0.080 0.000 1.122 34 W HN 0.211 nan 8.180 nan 0.000 0.585 35 E N 1.510 121.831 120.200 0.202 0.000 2.081 35 E HA 0.394 4.685 4.350 -0.099 0.000 0.276 35 E C -1.402 175.282 176.600 0.140 0.000 0.950 35 E CA -0.371 56.096 56.400 0.111 0.000 0.776 35 E CB 0.739 30.469 29.700 0.050 0.000 1.094 35 E HN 0.197 nan 8.360 nan 0.000 0.402 36 V N 5.197 125.161 119.914 0.083 0.000 2.435 36 V HA 0.367 4.427 4.120 -0.099 0.000 0.290 36 V C -0.177 175.928 176.094 0.018 0.000 1.030 36 V CA -0.709 61.615 62.300 0.039 0.000 0.881 36 V CB 1.572 33.385 31.823 -0.015 0.000 0.983 36 V HN 0.497 nan 8.190 nan 0.000 0.445 37 V N 4.416 124.337 119.914 0.012 0.000 2.769 37 V HA 0.554 4.615 4.120 -0.099 0.000 0.312 37 V C -0.315 175.765 176.094 -0.022 0.000 1.061 37 V CA -0.660 61.647 62.300 0.010 0.000 0.931 37 V CB 2.267 34.113 31.823 0.037 0.000 1.010 37 V HN 0.953 nan 8.190 nan 0.000 0.433 38 E N 1.222 121.409 120.200 -0.022 0.000 2.277 38 E HA 0.628 4.918 4.350 -0.099 0.000 0.266 38 E C -1.192 175.384 176.600 -0.039 0.000 0.901 38 E CA -0.587 55.782 56.400 -0.052 0.000 0.782 38 E CB 2.208 31.875 29.700 -0.055 0.000 1.228 38 E HN 0.527 nan 8.360 nan 0.000 0.424 39 S N 1.737 117.380 115.700 -0.094 0.000 2.259 39 S HA 0.085 4.495 4.470 -0.099 0.000 0.181 39 S C -1.189 173.326 174.600 -0.143 0.000 1.589 39 S CA -0.614 57.520 58.200 -0.109 0.000 1.234 39 S CB 0.281 63.372 63.200 -0.182 0.000 1.119 39 S HN 0.419 nan 8.310 nan 0.000 0.458 40 D N 3.714 124.090 120.400 -0.041 0.000 2.453 40 D HA 0.175 4.755 4.640 -0.099 0.000 0.223 40 D C 1.409 177.734 176.300 0.042 0.000 1.183 40 D CA -0.302 53.709 54.000 0.018 0.000 0.933 40 D CB 0.234 41.089 40.800 0.092 0.000 1.038 40 D HN 0.393 nan 8.370 nan 0.000 0.513 41 L N 2.866 124.067 121.223 -0.037 0.000 2.010 41 L HA -0.300 3.981 4.340 -0.099 0.000 0.219 41 L C 1.809 178.738 176.870 0.098 0.000 1.077 41 L CA 1.448 56.268 54.840 -0.034 0.000 0.773 41 L CB -0.735 41.211 42.059 -0.188 0.000 0.892 41 L HN 0.450 nan 8.230 nan 0.000 0.436 42 Y N -0.057 120.290 120.300 0.079 0.000 2.181 42 Y HA -0.221 4.268 4.550 -0.101 0.000 0.288 42 Y C 2.644 178.598 175.900 0.091 0.000 1.146 42 Y CA 1.447 59.602 58.100 0.092 0.000 1.164 42 Y CB -0.427 38.080 38.460 0.078 0.000 0.982 42 Y HN 0.150 nan 8.280 nan 0.000 0.515 43 A N -0.861 122.106 122.820 0.245 0.000 2.119 43 A HA -0.092 4.168 4.320 -0.099 0.000 0.217 43 A C 1.923 179.588 177.584 0.135 0.000 1.153 43 A CA 1.079 53.215 52.037 0.165 0.000 0.692 43 A CB -0.627 18.459 19.000 0.145 0.000 0.799 43 A HN 0.477 nan 8.150 nan 0.000 0.458 44 M N -0.341 119.346 119.600 0.146 0.000 2.495 44 M HA 0.088 4.508 4.480 -0.099 0.000 0.237 44 M C -0.202 176.193 176.300 0.158 0.000 1.131 44 M CA -0.067 55.323 55.300 0.150 0.000 1.032 44 M CB 0.011 32.716 32.600 0.175 0.000 1.513 44 M HN 0.391 nan 8.290 nan 0.000 0.488 45 N N 0.907 119.691 118.700 0.139 0.000 2.727 45 N HA -0.213 4.467 4.740 -0.099 0.000 0.249 45 N C -0.554 175.010 175.510 0.091 0.000 1.048 45 N CA 0.604 53.711 53.050 0.096 0.000 0.714 45 N CB -1.674 36.856 38.487 0.072 0.000 0.959 45 N HN 0.322 nan 8.380 nan 0.000 0.544 46 F N 2.159 122.101 119.950 -0.013 0.000 2.578 46 F HA 0.063 4.529 4.527 -0.102 0.000 0.376 46 F C 1.103 176.885 175.800 -0.031 0.000 1.085 46 F CA -0.228 57.772 58.000 -0.001 0.000 1.260 46 F CB 0.329 39.341 39.000 0.020 0.000 1.095 46 F HN 0.082 nan 8.300 nan 0.000 0.573 47 N N 7.913 126.075 118.700 -0.896 0.000 2.414 47 N HA 0.252 4.933 4.740 -0.099 0.000 0.256 47 N C -2.100 172.879 175.510 -0.885 0.000 1.029 47 N CA -1.691 50.967 53.050 -0.653 0.000 0.948 47 N CB 1.186 39.416 38.487 -0.428 0.000 1.102 47 N HN 0.369 nan 8.380 nan 0.000 0.496 48 P HA 0.164 nan 4.420 nan 0.000 0.262 48 P C -0.171 177.089 177.300 -0.068 0.000 1.304 48 P CA 0.153 63.209 63.100 -0.073 0.000 0.859 48 P CB 0.357 32.108 31.700 0.086 0.000 1.310 49 I N 2.623 123.119 120.570 -0.124 0.000 2.304 49 I HA 0.222 4.332 4.170 -0.099 0.000 0.291 49 I C 1.199 177.257 176.117 -0.099 0.000 1.018 49 I CA -1.321 59.923 61.300 -0.093 0.000 1.260 49 I CB 1.051 39.002 38.000 -0.081 0.000 1.390 49 I HN -0.148 nan 8.210 nan 0.000 0.475 50 I N 4.418 124.905 120.570 -0.140 0.000 2.634 50 I HA 0.536 4.647 4.170 -0.099 0.000 0.284 50 I C 0.377 176.433 176.117 -0.103 0.000 1.124 50 I CA 0.357 61.523 61.300 -0.223 0.000 1.417 50 I CB 0.977 38.556 38.000 -0.702 0.000 1.396 50 I HN 0.726 nan 8.210 nan 0.000 0.571 51 S N 3.904 119.660 115.700 0.094 0.000 2.655 51 S HA 0.344 4.755 4.470 -0.099 0.000 0.266 51 S C 0.419 175.149 174.600 0.217 0.000 1.149 51 S CA -0.881 57.405 58.200 0.143 0.000 0.818 51 S CB 1.299 64.505 63.200 0.011 0.000 1.130 51 S HN 0.916 nan 8.310 nan 0.000 0.476 52 R N 0.555 120.952 120.500 -0.171 0.000 2.328 52 R HA 0.121 4.401 4.340 -0.099 0.000 0.207 52 R C 0.920 177.124 176.300 -0.160 0.000 1.056 52 R CA 0.763 56.568 56.100 -0.492 0.000 1.016 52 R CB -0.602 29.028 30.300 -1.117 0.000 0.872 52 R HN 0.606 nan 8.270 nan 0.000 0.471 53 K N 0.797 121.156 120.400 -0.068 0.000 2.504 53 K HA -0.038 4.223 4.320 -0.099 0.000 0.195 53 K C 0.433 177.045 176.600 0.020 0.000 1.036 53 K CA 0.754 57.020 56.287 -0.036 0.000 0.984 53 K CB 0.194 32.671 32.500 -0.038 0.000 0.788 53 K HN 0.182 nan 8.250 nan 0.000 0.488 54 D N 0.408 120.864 120.400 0.093 0.000 2.347 54 D HA 0.017 4.597 4.640 -0.099 0.000 0.213 54 D C -0.012 176.342 176.300 0.091 0.000 0.985 54 D CA 0.640 54.715 54.000 0.126 0.000 0.879 54 D CB 0.219 41.180 40.800 0.268 0.000 0.919 54 D HN 0.062 nan 8.370 nan 0.000 0.526 55 I N 0.275 120.883 120.570 0.063 0.000 2.377 55 I HA 0.094 4.205 4.170 -0.099 0.000 0.293 55 I C 1.565 177.687 176.117 0.008 0.000 0.987 55 I CA -0.257 61.072 61.300 0.049 0.000 1.185 55 I CB 1.987 40.020 38.000 0.054 0.000 1.341 55 I HN -0.241 nan 8.210 nan 0.000 0.455 56 T N 0.677 115.246 114.554 0.025 0.000 3.037 56 T HA 0.274 4.564 4.350 -0.099 0.000 0.252 56 T C 1.014 175.638 174.700 -0.126 0.000 1.073 56 T CA 0.301 62.397 62.100 -0.006 0.000 1.091 56 T CB -0.178 68.730 68.868 0.067 0.000 0.935 56 T HN 0.598 nan 8.240 nan 0.000 0.488 57 G N 1.318 109.912 108.800 -0.343 0.000 2.485 57 G HA2 0.471 4.372 3.960 -0.099 0.000 0.260 57 G HA3 0.471 4.372 3.960 -0.099 0.000 0.260 57 G C -0.629 174.080 174.900 -0.318 0.000 1.459 57 G CA -0.930 43.748 45.100 -0.703 0.000 1.060 57 G HN 0.434 nan 8.290 nan 0.000 0.546 58 K N -0.519 119.718 120.400 -0.272 0.000 2.118 58 K HA 0.425 4.685 4.320 -0.099 0.000 0.267 58 K C -0.275 176.276 176.600 -0.081 0.000 0.991 58 K CA -0.322 55.887 56.287 -0.129 0.000 0.916 58 K CB 1.692 34.138 32.500 -0.090 0.000 1.041 58 K HN 0.175 nan 8.250 nan 0.000 0.455 59 L N 2.661 123.868 121.223 -0.027 0.000 2.395 59 L HA 0.143 4.424 4.340 -0.099 0.000 0.269 59 L C 1.698 178.588 176.870 0.032 0.000 1.133 59 L CA -0.194 54.670 54.840 0.040 0.000 0.812 59 L CB 0.674 42.794 42.059 0.101 0.000 1.125 59 L HN 0.691 nan 8.230 nan 0.000 0.452 60 K N 1.010 121.435 120.400 0.042 0.000 2.283 60 K HA -0.114 4.146 4.320 -0.099 0.000 0.202 60 K C -0.236 176.381 176.600 0.030 0.000 1.048 60 K CA 1.144 57.445 56.287 0.024 0.000 0.948 60 K CB 0.229 32.739 32.500 0.017 0.000 0.742 60 K HN 0.631 nan 8.250 nan 0.000 0.458 61 D N -0.837 119.596 120.400 0.056 0.000 2.474 61 D HA 0.174 4.754 4.640 -0.099 0.000 0.234 61 D C -2.460 173.903 176.300 0.104 0.000 1.323 61 D CA -1.369 52.665 54.000 0.058 0.000 0.915 61 D CB 1.543 42.366 40.800 0.038 0.000 1.487 61 D HN -0.159 nan 8.370 nan 0.000 0.524 62 P HA 0.121 nan 4.420 nan 0.000 0.233 62 P C 1.060 178.405 177.300 0.075 0.000 1.167 62 P CA 0.501 63.650 63.100 0.081 0.000 0.770 62 P CB 0.472 32.186 31.700 0.023 0.000 0.837 63 A N 0.013 122.869 122.820 0.061 0.000 1.873 63 A HA -0.112 4.148 4.320 -0.099 0.000 0.215 63 A C 1.369 178.993 177.584 0.067 0.000 1.186 63 A CA 1.460 53.526 52.037 0.048 0.000 0.616 63 A CB -0.966 18.053 19.000 0.032 0.000 0.823 63 A HN 0.219 nan 8.150 nan 0.000 0.442 64 N N -1.052 117.697 118.700 0.080 0.000 2.682 64 N HA 0.317 4.998 4.740 -0.099 0.000 0.252 64 N C -1.235 174.350 175.510 0.124 0.000 1.081 64 N CA -0.635 52.466 53.050 0.085 0.000 0.844 64 N CB 0.155 38.667 38.487 0.041 0.000 1.167 64 N HN 0.150 nan 8.380 nan 0.000 0.523 65 F N 2.259 122.220 119.950 0.019 0.000 2.504 65 F HA 0.334 4.801 4.527 -0.101 0.000 0.369 65 F C -0.152 175.677 175.800 0.047 0.000 1.082 65 F CA 0.160 58.177 58.000 0.029 0.000 1.216 65 F CB 0.655 39.678 39.000 0.038 0.000 1.108 65 F HN 0.411 nan 8.300 nan 0.000 0.554 66 Q N 6.509 125.907 119.800 -0.670 0.000 2.337 66 Q HA 0.081 4.362 4.340 -0.099 0.000 0.264 66 Q C -0.030 175.522 176.000 -0.748 0.000 1.007 66 Q CA -0.624 54.871 55.803 -0.513 0.000 0.727 66 Q CB 1.430 30.034 28.738 -0.223 0.000 1.256 66 Q HN 0.900 nan 8.270 nan 0.000 0.467 67 Y N 4.874 124.689 120.300 -0.808 0.000 2.102 67 Y HA -0.250 4.243 4.550 -0.095 0.000 0.280 67 Y C -0.979 174.804 175.900 -0.195 0.000 1.178 67 Y CA 2.437 60.247 58.100 -0.482 0.000 1.146 67 Y CB -0.564 37.827 38.460 -0.116 0.000 0.968 67 Y HN 0.585 nan 8.280 nan 0.000 0.504 68 P HA -0.253 nan 4.420 nan 0.000 0.214 68 P C 1.443 178.701 177.300 -0.070 0.000 1.163 68 P CA 2.717 65.839 63.100 0.038 0.000 0.889 68 P CB -0.333 31.423 31.700 0.093 0.000 0.790 69 A N -0.284 122.471 122.820 -0.109 0.000 1.898 69 A HA -0.189 4.072 4.320 -0.099 0.000 0.216 69 A C 2.174 179.688 177.584 -0.117 0.000 1.181 69 A CA 1.446 53.425 52.037 -0.097 0.000 0.620 69 A CB -1.040 17.905 19.000 -0.092 0.000 0.819 69 A HN 0.092 nan 8.150 nan 0.000 0.442 70 E N 0.440 120.521 120.200 -0.199 0.000 2.106 70 E HA -0.127 4.164 4.350 -0.099 0.000 0.192 70 E C 2.439 178.966 176.600 -0.121 0.000 0.984 70 E CA 1.477 57.800 56.400 -0.128 0.000 0.806 70 E CB -0.429 29.217 29.700 -0.091 0.000 0.750 70 E HN 0.765 nan 8.360 nan 0.000 0.458 71 S N 0.354 115.886 115.700 -0.279 0.000 2.428 71 S HA -0.052 4.358 4.470 -0.099 0.000 0.230 71 S C 2.236 176.800 174.600 -0.060 0.000 1.014 71 S CA 0.727 58.775 58.200 -0.253 0.000 0.957 71 S CB -0.369 62.498 63.200 -0.556 0.000 0.784 71 S HN 0.011 nan 8.310 nan 0.000 0.499 72 V N 1.583 121.468 119.914 -0.048 0.000 2.358 72 V HA -0.043 4.017 4.120 -0.099 0.000 0.246 72 V C 2.451 178.588 176.094 0.072 0.000 1.047 72 V CA 1.564 63.880 62.300 0.026 0.000 1.035 72 V CB -0.731 31.087 31.823 -0.009 0.000 0.658 72 V HN 0.474 nan 8.190 nan 0.000 0.452 73 L N 0.938 122.178 121.223 0.029 0.000 2.093 73 L HA -0.037 4.244 4.340 -0.099 0.000 0.208 73 L C 2.419 179.330 176.870 0.067 0.000 1.085 73 L CA 2.324 57.188 54.840 0.040 0.000 0.755 73 L CB -0.979 41.095 42.059 0.026 0.000 0.904 73 L HN 0.222 nan 8.230 nan 0.000 0.435 74 A N -1.411 121.457 122.820 0.080 0.000 1.933 74 A HA -0.279 3.982 4.320 -0.099 0.000 0.218 74 A C 2.295 179.935 177.584 0.093 0.000 1.175 74 A CA 1.707 53.815 52.037 0.119 0.000 0.628 74 A CB -1.160 17.903 19.000 0.105 0.000 0.814 74 A HN 0.624 nan 8.150 nan 0.000 0.444 75 Y N 0.917 121.206 120.300 -0.018 0.000 2.181 75 Y HA -0.175 4.316 4.550 -0.098 0.000 0.288 75 Y C 2.138 178.017 175.900 -0.036 0.000 1.146 75 Y CA 2.171 60.251 58.100 -0.034 0.000 1.164 75 Y CB -0.252 38.193 38.460 -0.024 0.000 0.982 75 Y HN 0.292 nan 8.280 nan 0.000 0.515 76 K N -0.326 119.998 120.400 -0.128 0.000 2.057 76 K HA -0.116 4.144 4.320 -0.099 0.000 0.206 76 K C 1.582 178.066 176.600 -0.194 0.000 1.050 76 K CA 1.440 57.605 56.287 -0.203 0.000 0.935 76 K CB -0.064 32.403 32.500 -0.055 0.000 0.715 76 K HN 0.219 nan 8.250 nan 0.000 0.439 77 E N -0.230 119.896 120.200 -0.125 0.000 2.489 77 E HA 0.033 4.323 4.350 -0.099 0.000 0.193 77 E C 0.547 176.932 176.600 -0.359 0.000 1.057 77 E CA 0.331 56.633 56.400 -0.163 0.000 0.866 77 E CB 0.605 30.301 29.700 -0.006 0.000 0.916 77 E HN 0.479 nan 8.360 nan 0.000 0.500 78 G N 2.159 110.780 108.800 -0.297 0.000 2.256 78 G HA2 -0.250 3.650 3.960 -0.099 0.000 0.272 78 G HA3 -0.250 3.650 3.960 -0.099 0.000 0.272 78 G C 0.152 174.857 174.900 -0.325 0.000 1.076 78 G CA 0.062 44.983 45.100 -0.298 0.000 0.882 78 G HN 0.342 nan 8.290 nan 0.000 0.497 79 H N -0.727 118.328 119.070 -0.024 0.000 2.467 79 H HA 0.340 4.836 4.556 -0.099 0.000 0.275 79 H C 1.219 176.552 175.328 0.009 0.000 1.131 79 H CA -0.190 55.854 56.048 -0.007 0.000 0.989 79 H CB 0.213 29.972 29.762 -0.005 0.000 1.696 79 H HN 0.392 nan 8.280 nan 0.000 0.574 80 L N 0.786 122.070 121.223 0.101 0.000 2.379 80 L HA 0.230 4.510 4.340 -0.099 0.000 0.269 80 L C 0.781 177.692 176.870 0.068 0.000 1.084 80 L CA -0.558 54.334 54.840 0.085 0.000 0.802 80 L CB 1.143 43.248 42.059 0.078 0.000 1.175 80 L HN 0.052 nan 8.230 nan 0.000 0.448 81 S N 2.615 118.354 115.700 0.065 0.000 2.563 81 S HA 0.008 4.418 4.470 -0.099 0.000 0.284 81 S C -1.348 173.281 174.600 0.049 0.000 1.331 81 S CA -0.854 57.376 58.200 0.051 0.000 1.047 81 S CB 0.582 63.809 63.200 0.044 0.000 0.859 81 S HN 0.530 nan 8.310 nan 0.000 0.514 82 P HA -0.182 nan 4.420 nan 0.000 0.218 82 P C 0.868 178.206 177.300 0.062 0.000 1.148 82 P CA 1.290 64.417 63.100 0.045 0.000 0.822 82 P CB -0.047 31.676 31.700 0.039 0.000 0.784 83 D N 0.213 120.658 120.400 0.075 0.000 2.149 83 D HA -0.125 4.455 4.640 -0.099 0.000 0.201 83 D C 2.153 178.541 176.300 0.147 0.000 0.972 83 D CA 0.795 54.870 54.000 0.125 0.000 0.835 83 D CB -1.239 39.642 40.800 0.135 0.000 0.966 83 D HN 0.241 nan 8.370 nan 0.000 0.476 84 I N 0.559 121.194 120.570 0.107 0.000 2.252 84 I HA -0.212 3.899 4.170 -0.099 0.000 0.245 84 I C 2.554 178.677 176.117 0.010 0.000 1.102 84 I CA 0.549 61.892 61.300 0.070 0.000 1.385 84 I CB -0.088 37.946 38.000 0.055 0.000 1.064 84 I HN -0.100 nan 8.210 nan 0.000 0.414 85 V N 1.204 121.128 119.914 0.017 0.000 2.332 85 V HA -0.328 3.732 4.120 -0.099 0.000 0.248 85 V C 2.729 178.834 176.094 0.017 0.000 1.055 85 V CA 2.115 64.413 62.300 -0.004 0.000 1.038 85 V CB -1.023 30.808 31.823 0.013 0.000 0.651 85 V HN 0.508 nan 8.190 nan 0.000 0.450 86 A N -0.621 122.232 122.820 0.056 0.000 1.933 86 A HA -0.182 4.079 4.320 -0.099 0.000 0.218 86 A C 2.198 179.846 177.584 0.107 0.000 1.175 86 A CA 1.565 53.651 52.037 0.080 0.000 0.628 86 A CB -0.363 18.695 19.000 0.096 0.000 0.814 86 A HN 0.526 nan 8.150 nan 0.000 0.444 87 E N 0.089 120.362 120.200 0.122 0.000 2.107 87 E HA -0.165 4.126 4.350 -0.099 0.000 0.191 87 E C 2.161 178.848 176.600 0.144 0.000 0.982 87 E CA 1.139 57.645 56.400 0.177 0.000 0.809 87 E CB -0.418 29.381 29.700 0.166 0.000 0.756 87 E HN 0.781 nan 8.360 nan 0.000 0.459 88 Q N 0.550 120.352 119.800 0.003 0.000 2.119 88 Q HA -0.089 4.192 4.340 -0.099 0.000 0.201 88 Q C 2.090 178.159 176.000 0.114 0.000 0.972 88 Q CA 0.979 56.721 55.803 -0.100 0.000 0.847 88 Q CB -0.083 28.275 28.738 -0.633 0.000 0.903 88 Q HN 0.173 nan 8.270 nan 0.000 0.433 89 K N 0.879 121.332 120.400 0.090 0.000 2.097 89 K HA -0.116 4.145 4.320 -0.099 0.000 0.205 89 K C 1.997 178.685 176.600 0.147 0.000 1.050 89 K CA 0.986 57.345 56.287 0.121 0.000 0.938 89 K CB 0.062 32.613 32.500 0.085 0.000 0.718 89 K HN 0.085 nan 8.250 nan 0.000 0.442 90 K N 0.817 121.311 120.400 0.158 0.000 2.026 90 K HA -0.096 4.165 4.320 -0.099 0.000 0.208 90 K C 2.140 178.853 176.600 0.187 0.000 1.048 90 K CA 1.078 57.462 56.287 0.162 0.000 0.929 90 K CB -0.129 32.478 32.500 0.178 0.000 0.713 90 K HN 0.064 nan 8.250 nan 0.000 0.439 91 L N 0.869 122.243 121.223 0.251 0.000 2.046 91 L HA -0.209 4.072 4.340 -0.099 0.000 0.208 91 L C 2.524 179.478 176.870 0.141 0.000 1.077 91 L CA 1.149 56.125 54.840 0.226 0.000 0.747 91 L CB -0.224 42.027 42.059 0.320 0.000 0.896 91 L HN 0.184 nan 8.230 nan 0.000 0.432 92 E N 0.157 120.502 120.200 0.241 0.000 2.110 92 E HA -0.215 4.076 4.350 -0.099 0.000 0.193 92 E C 2.012 178.699 176.600 0.144 0.000 0.988 92 E CA 1.522 58.056 56.400 0.225 0.000 0.804 92 E CB -0.040 29.834 29.700 0.291 0.000 0.745 92 E HN 0.421 nan 8.360 nan 0.000 0.458 93 A N 0.388 123.287 122.820 0.131 0.000 1.970 93 A HA 0.340 4.601 4.320 -0.099 0.000 0.216 93 A C 1.428 179.073 177.584 0.102 0.000 1.170 93 A CA 0.712 52.809 52.037 0.101 0.000 0.645 93 A CB -0.596 18.458 19.000 0.089 0.000 0.816 93 A HN 0.320 nan 8.150 nan 0.000 0.447 94 A N 0.198 123.091 122.820 0.123 0.000 2.462 94 A HA 0.332 4.593 4.320 -0.099 0.000 0.243 94 A C 0.497 178.199 177.584 0.198 0.000 1.076 94 A CA 0.235 52.366 52.037 0.155 0.000 0.773 94 A CB 0.185 19.279 19.000 0.157 0.000 1.010 94 A HN 0.406 nan 8.150 nan 0.000 0.493 95 D N 0.195 120.756 120.400 0.267 0.000 2.323 95 D HA 0.104 4.684 4.640 -0.099 0.000 0.218 95 D C -0.026 176.652 176.300 0.630 0.000 0.973 95 D CA 0.792 55.024 54.000 0.386 0.000 0.890 95 D CB 0.271 41.160 40.800 0.149 0.000 1.011 95 D HN 0.393 nan 8.370 nan 0.000 0.499 96 L N 1.028 122.584 121.223 0.555 0.000 2.365 96 L HA 0.405 4.686 4.340 -0.099 0.000 0.273 96 L C -1.359 175.615 176.870 0.174 0.000 1.000 96 L CA -0.634 54.462 54.840 0.428 0.000 0.819 96 L CB 2.339 44.636 42.059 0.397 0.000 1.284 96 L HN -0.342 nan 8.230 nan 0.000 0.418 97 V N 6.105 126.057 119.914 0.062 0.000 2.483 97 V HA 0.502 4.563 4.120 -0.099 0.000 0.297 97 V C -0.180 175.734 176.094 -0.300 0.000 1.027 97 V CA -0.426 61.773 62.300 -0.167 0.000 0.855 97 V CB 1.542 33.243 31.823 -0.202 0.000 0.995 97 V HN 0.607 nan 8.190 nan 0.000 0.424 98 I N 4.733 125.084 120.570 -0.364 0.000 2.377 98 I HA 0.478 4.588 4.170 -0.099 0.000 0.293 98 I C -1.033 174.817 176.117 -0.444 0.000 0.987 98 I CA -0.268 60.893 61.300 -0.232 0.000 1.185 98 I CB 1.547 39.509 38.000 -0.064 0.000 1.341 98 I HN 0.432 nan 8.210 nan 0.000 0.455 99 F N 4.526 124.486 119.950 0.017 0.000 2.332 99 F HA 0.345 4.815 4.527 -0.095 0.000 0.368 99 F C 0.289 176.161 175.800 0.120 0.000 1.110 99 F CA -0.668 57.362 58.000 0.050 0.000 1.087 99 F CB 1.170 40.257 39.000 0.144 0.000 1.235 99 F HN 0.377 nan 8.300 nan 0.000 0.470 100 Q N 5.564 125.465 119.800 0.168 0.000 2.331 100 Q HA 0.616 4.897 4.340 -0.099 0.000 0.257 100 Q C -1.339 174.783 176.000 0.203 0.000 0.957 100 Q CA -0.364 55.470 55.803 0.052 0.000 0.923 100 Q CB 0.614 29.328 28.738 -0.039 0.000 1.212 100 Q HN 0.494 nan 8.270 nan 0.000 0.443 101 F N 1.854 121.789 119.950 -0.024 0.000 2.719 101 F HA 0.782 5.249 4.527 -0.101 0.000 0.309 101 F C -3.037 172.765 175.800 0.005 0.000 1.138 101 F CA -2.334 55.675 58.000 0.015 0.000 0.943 101 F CB 1.019 40.026 39.000 0.012 0.000 1.304 101 F HN 0.307 nan 8.300 nan 0.000 0.445 102 P HA 0.295 nan 4.420 nan 0.000 0.288 102 P C -0.996 176.400 177.300 0.160 0.000 1.267 102 P CA -0.255 62.889 63.100 0.074 0.000 0.815 102 P CB 2.226 34.014 31.700 0.146 0.000 0.989 103 L N 3.316 124.544 121.223 0.008 0.000 2.462 103 L HA 0.104 4.384 4.340 -0.099 0.000 0.272 103 L C 0.127 177.036 176.870 0.064 0.000 1.166 103 L CA 1.003 55.880 54.840 0.062 0.000 0.880 103 L CB -0.334 41.657 42.059 -0.114 0.000 1.142 103 L HN 0.315 nan 8.230 nan 0.000 0.473 104 Q N 4.964 124.841 119.800 0.128 0.000 2.309 104 Q HA 0.191 4.471 4.340 -0.099 0.000 0.270 104 Q C -1.259 174.865 176.000 0.207 0.000 1.023 104 Q CA -0.628 55.223 55.803 0.081 0.000 0.758 104 Q CB 1.002 29.816 28.738 0.127 0.000 1.247 104 Q HN 0.742 nan 8.270 nan 0.000 0.455 105 W N 3.210 124.616 121.300 0.176 0.000 6.562 105 W HA -0.271 4.375 4.660 -0.024 0.000 0.418 105 W C -0.532 176.185 176.519 0.330 0.000 1.645 105 W CA 0.006 57.477 57.345 0.210 0.000 1.086 105 W CB -1.525 27.996 29.460 0.101 0.000 2.865 105 W HN 0.839 nan 8.180 nan 0.000 1.517 106 F N -1.194 118.833 119.950 0.128 0.000 3.084 106 F HA -0.217 4.273 4.527 -0.061 0.000 0.286 106 F C 1.261 177.124 175.800 0.104 0.000 0.855 106 F CA 1.649 59.708 58.000 0.098 0.000 1.091 106 F CB -1.522 37.555 39.000 0.129 0.000 1.177 106 F HN 0.374 nan 8.300 nan 0.000 0.542 107 G N -1.488 107.464 108.800 0.254 0.000 2.706 107 G HA2 0.599 4.499 3.960 -0.099 0.000 0.307 107 G HA3 0.599 4.499 3.960 -0.099 0.000 0.307 107 G C -0.790 174.194 174.900 0.139 0.000 1.307 107 G CA -0.124 45.080 45.100 0.174 0.000 0.790 107 G HN 0.690 nan 8.290 nan 0.000 0.503 108 V N -1.353 118.542 119.914 -0.033 0.000 2.834 108 V HA 0.665 4.726 4.120 -0.099 0.000 0.301 108 V C -2.358 173.664 176.094 -0.120 0.000 1.066 108 V CA -1.777 60.328 62.300 -0.326 0.000 1.052 108 V CB 0.907 32.382 31.823 -0.579 0.000 1.021 108 V HN 0.477 nan 8.190 nan 0.000 0.480 109 P HA 0.226 nan 4.420 nan 0.000 0.269 109 P C 0.780 178.075 177.300 -0.008 0.000 1.209 109 P CA 0.585 63.692 63.100 0.012 0.000 0.776 109 P CB 0.782 32.514 31.700 0.053 0.000 0.876 110 A N 3.403 126.248 122.820 0.041 0.000 1.927 110 A HA -0.239 4.022 4.320 -0.099 0.000 0.220 110 A C 2.039 179.631 177.584 0.013 0.000 1.185 110 A CA 1.782 53.836 52.037 0.029 0.000 0.639 110 A CB -1.603 17.421 19.000 0.040 0.000 0.820 110 A HN 0.682 nan 8.150 nan 0.000 0.451 111 I N -1.219 119.348 120.570 -0.005 0.000 2.361 111 I HA -0.213 3.897 4.170 -0.099 0.000 0.251 111 I C 2.198 178.317 176.117 0.003 0.000 1.133 111 I CA 1.501 62.798 61.300 -0.005 0.000 1.413 111 I CB 0.013 37.915 38.000 -0.164 0.000 1.073 111 I HN 0.403 nan 8.210 nan 0.000 0.424 112 L N 0.870 122.027 121.223 -0.111 0.000 2.131 112 L HA -0.112 4.169 4.340 -0.099 0.000 0.206 112 L C 2.255 179.001 176.870 -0.207 0.000 1.087 112 L CA 1.701 56.377 54.840 -0.274 0.000 0.767 112 L CB -0.759 41.048 42.059 -0.420 0.000 0.917 112 L HN 0.041 nan 8.230 nan 0.000 0.441 113 K N -0.002 120.368 120.400 -0.050 0.000 2.097 113 K HA -0.046 4.215 4.320 -0.099 0.000 0.206 113 K C 1.976 178.643 176.600 0.112 0.000 1.049 113 K CA 1.616 57.955 56.287 0.087 0.000 0.933 113 K CB -0.960 31.566 32.500 0.043 0.000 0.717 113 K HN 0.377 nan 8.250 nan 0.000 0.442 114 G N -0.615 108.249 108.800 0.107 0.000 2.422 114 G HA2 -0.253 3.648 3.960 -0.099 0.000 0.218 114 G HA3 -0.253 3.648 3.960 -0.099 0.000 0.218 114 G C 1.418 176.493 174.900 0.292 0.000 1.140 114 G CA 0.625 45.824 45.100 0.164 0.000 0.775 114 G HN 0.530 nan 8.290 nan 0.000 0.545 115 W N 0.906 122.228 121.300 0.037 0.000 2.358 115 W HA -0.001 4.598 4.660 -0.103 0.000 0.303 115 W C 2.064 178.488 176.519 -0.160 0.000 1.208 115 W CA 1.212 58.471 57.345 -0.143 0.000 1.274 115 W CB -0.253 28.814 29.460 -0.655 0.000 1.138 115 W HN 0.131 nan 8.180 nan 0.000 0.515 116 F N 1.082 121.030 119.950 -0.002 0.000 2.102 116 F HA -0.160 4.305 4.527 -0.103 0.000 0.298 116 F C 2.344 178.032 175.800 -0.187 0.000 1.105 116 F CA 2.090 59.846 58.000 -0.406 0.000 1.239 116 F CB -1.305 37.446 39.000 -0.414 0.000 0.991 116 F HN -0.040 nan 8.300 nan 0.000 0.474 117 E N -0.212 120.069 120.200 0.136 0.000 2.085 117 E HA -0.197 4.094 4.350 -0.099 0.000 0.194 117 E C 2.261 178.948 176.600 0.145 0.000 0.994 117 E CA 1.156 57.615 56.400 0.098 0.000 0.801 117 E CB -0.195 29.513 29.700 0.013 0.000 0.743 117 E HN 0.395 nan 8.360 nan 0.000 0.453 118 R N 0.120 120.700 120.500 0.134 0.000 2.173 118 R HA 0.031 4.311 4.340 -0.099 0.000 0.208 118 R C 2.198 178.590 176.300 0.153 0.000 1.035 118 R CA 0.520 56.732 56.100 0.187 0.000 1.004 118 R CB 0.299 30.701 30.300 0.170 0.000 0.917 118 R HN 0.072 nan 8.270 nan 0.000 0.462 119 V N 0.028 119.959 119.914 0.028 0.000 2.575 119 V HA -0.006 4.054 4.120 -0.099 0.000 0.242 119 V C 0.696 177.051 176.094 0.435 0.000 1.045 119 V CA 0.795 63.095 62.300 0.001 0.000 1.065 119 V CB -0.169 31.308 31.823 -0.576 0.000 0.717 119 V HN 0.034 nan 8.190 nan 0.000 0.467 120 F N 2.199 122.266 119.950 0.196 0.000 2.662 120 F HA 0.304 4.773 4.527 -0.097 0.000 0.365 120 F C 0.457 176.491 175.800 0.390 0.000 1.222 120 F CA -1.251 56.974 58.000 0.375 0.000 1.315 120 F CB -1.177 38.025 39.000 0.336 0.000 1.711 120 F HN -0.034 nan 8.300 nan 0.000 0.651 121 I N 0.537 121.390 120.570 0.471 0.000 2.638 121 I HA 0.176 4.286 4.170 -0.099 0.000 0.286 121 I C 1.326 177.458 176.117 0.025 0.000 1.088 121 I CA -0.473 60.981 61.300 0.256 0.000 1.397 121 I CB 0.496 38.531 38.000 0.058 0.000 1.414 121 I HN 0.346 nan 8.210 nan 0.000 0.566 122 G N 3.091 111.786 108.800 -0.175 0.000 2.559 122 G HA2 0.156 4.057 3.960 -0.099 0.000 0.235 122 G HA3 0.156 4.057 3.960 -0.099 0.000 0.235 122 G C 0.635 175.243 174.900 -0.485 0.000 1.266 122 G CA 0.052 44.665 45.100 -0.812 0.000 0.847 122 G HN 0.811 nan 8.290 nan 0.000 0.583 123 E N -0.594 119.294 120.200 -0.520 0.000 4.934 123 E HA -0.303 3.988 4.350 -0.099 0.000 0.166 123 E C 1.332 177.755 176.600 -0.294 0.000 1.091 123 E CA 2.067 58.316 56.400 -0.252 0.000 2.341 123 E CB -1.291 28.419 29.700 0.017 0.000 1.744 123 E HN 0.591 nan 8.360 nan 0.000 0.492 124 F N 0.728 120.269 119.950 -0.682 0.000 2.123 124 F HA 0.274 4.740 4.527 -0.101 0.000 0.289 124 F C 2.225 177.682 175.800 -0.571 0.000 1.099 124 F CA 2.326 59.889 58.000 -0.727 0.000 1.234 124 F CB -0.388 37.969 39.000 -1.070 0.000 1.034 124 F HN 0.076 nan 8.300 nan 0.000 0.479 125 A N -1.551 120.779 122.820 -0.816 0.000 2.115 125 A HA 0.260 4.520 4.320 -0.099 0.000 0.211 125 A C -0.529 176.633 177.584 -0.702 0.000 1.169 125 A CA 0.803 52.202 52.037 -1.064 0.000 0.787 125 A CB -0.654 18.068 19.000 -0.465 0.000 0.858 125 A HN 0.642 nan 8.150 nan 0.000 0.474 126 Y N -2.872 117.099 120.300 -0.550 0.000 2.713 126 Y HA 0.613 5.105 4.550 -0.096 0.000 0.335 126 Y C -0.903 174.808 175.900 -0.314 0.000 1.222 126 Y CA -0.984 56.821 58.100 -0.493 0.000 1.061 126 Y CB 0.488 38.750 38.460 -0.330 0.000 1.314 126 Y HN 0.099 nan 8.280 nan 0.000 0.453 127 T N -1.855 112.524 114.554 -0.292 0.000 3.105 127 T HA 0.279 4.570 4.350 -0.099 0.000 0.321 127 T C -0.759 173.904 174.700 -0.062 0.000 1.135 127 T CA -0.633 61.367 62.100 -0.167 0.000 1.053 127 T CB 0.863 69.634 68.868 -0.163 0.000 1.133 127 T HN 0.721 nan 8.240 nan 0.000 0.463 128 Y N 1.737 122.067 120.300 0.050 0.000 2.403 128 Y HA 0.092 4.582 4.550 -0.101 0.000 0.291 128 Y C 2.708 178.624 175.900 0.026 0.000 1.143 128 Y CA 1.516 59.660 58.100 0.073 0.000 1.257 128 Y CB -0.385 38.179 38.460 0.174 0.000 0.984 128 Y HN 0.943 nan 8.280 nan 0.000 0.550 129 A N -0.227 122.676 122.820 0.139 0.000 1.897 129 A HA 0.210 4.470 4.320 -0.099 0.000 0.215 129 A C 1.638 179.216 177.584 -0.011 0.000 1.181 129 A CA 1.213 53.296 52.037 0.077 0.000 0.620 129 A CB -0.598 18.434 19.000 0.054 0.000 0.821 129 A HN 0.221 nan 8.150 nan 0.000 0.443 130 A N -0.285 122.475 122.820 -0.101 0.000 3.218 130 A HA 0.644 4.905 4.320 -0.099 0.000 0.321 130 A C 0.208 177.601 177.584 -0.318 0.000 1.012 130 A CA -0.537 51.399 52.037 -0.167 0.000 0.948 130 A CB -0.391 18.507 19.000 -0.170 0.000 1.050 130 A HN 0.417 nan 8.150 nan 0.000 0.492 131 M N 0.021 119.412 119.600 -0.348 0.000 2.157 131 M HA 0.304 4.724 4.480 -0.099 0.000 0.304 131 M C 0.911 176.896 176.300 -0.525 0.000 1.171 131 M CA 0.169 55.058 55.300 -0.685 0.000 1.157 131 M CB -0.048 32.215 32.600 -0.560 0.000 1.403 131 M HN 0.645 nan 8.290 nan 0.000 0.473 132 Y N -0.302 119.528 120.300 -0.783 0.000 2.691 132 Y HA -0.501 3.988 4.550 -0.101 0.000 0.471 132 Y C 1.629 177.158 175.900 -0.618 0.000 1.057 132 Y CA 2.181 59.837 58.100 -0.740 0.000 2.931 132 Y CB -1.836 36.294 38.460 -0.549 0.000 1.075 132 Y HN 0.701 nan 8.280 nan 0.000 0.611 133 D N -0.029 120.256 120.400 -0.192 0.000 2.191 133 D HA -0.193 4.387 4.640 -0.099 0.000 0.190 133 D C 1.430 177.661 176.300 -0.116 0.000 1.007 133 D CA 2.529 56.479 54.000 -0.083 0.000 0.865 133 D CB -0.281 40.531 40.800 0.020 0.000 0.929 133 D HN 0.487 nan 8.370 nan 0.000 0.447 134 K N 0.291 120.603 120.400 -0.148 0.000 2.469 134 K HA 0.255 4.515 4.320 -0.099 0.000 0.201 134 K C 0.825 177.277 176.600 -0.246 0.000 1.028 134 K CA -0.271 55.924 56.287 -0.154 0.000 1.170 134 K CB 0.878 33.311 32.500 -0.111 0.000 0.874 134 K HN 0.061 nan 8.250 nan 0.000 0.507 135 G N 1.887 110.477 108.800 -0.350 0.000 2.636 135 G HA2 0.023 3.924 3.960 -0.099 0.000 0.246 135 G HA3 0.023 3.924 3.960 -0.099 0.000 0.246 135 G C -1.830 172.796 174.900 -0.458 0.000 1.216 135 G CA -1.101 43.712 45.100 -0.477 0.000 0.854 135 G HN -0.092 nan 8.290 nan 0.000 0.572 136 P HA -0.088 nan 4.420 nan 0.000 0.217 136 P C 0.802 177.794 177.300 -0.513 0.000 1.148 136 P CA 1.037 63.745 63.100 -0.653 0.000 0.828 136 P CB 0.064 31.155 31.700 -1.015 0.000 0.783 137 F N -0.696 118.940 119.950 -0.522 0.000 2.660 137 F HA 0.223 4.690 4.527 -0.101 0.000 0.297 137 F C 1.781 177.343 175.800 -0.396 0.000 1.132 137 F CA -0.745 56.884 58.000 -0.617 0.000 1.372 137 F CB -1.132 37.090 39.000 -1.298 0.000 1.003 137 F HN -0.057 nan 8.300 nan 0.000 0.524 138 R N -1.060 119.372 120.500 -0.113 0.000 2.193 138 R HA -0.069 4.211 4.340 -0.099 0.000 0.229 138 R C 1.001 177.328 176.300 0.045 0.000 1.110 138 R CA 1.547 57.627 56.100 -0.033 0.000 0.988 138 R CB -0.789 29.476 30.300 -0.057 0.000 0.871 138 R HN 0.050 nan 8.270 nan 0.000 0.458 139 S N -0.197 115.539 115.700 0.061 0.000 2.597 139 S HA 0.176 4.587 4.470 -0.099 0.000 0.224 139 S C -0.313 174.416 174.600 0.215 0.000 0.955 139 S CA -0.230 58.048 58.200 0.131 0.000 0.933 139 S CB 0.218 63.489 63.200 0.117 0.000 0.788 139 S HN 0.286 nan 8.310 nan 0.000 0.488 140 K N 1.139 121.653 120.400 0.190 0.000 2.295 140 K HA 0.539 4.799 4.320 -0.099 0.000 0.239 140 K C -0.673 176.161 176.600 0.391 0.000 0.991 140 K CA -0.757 55.721 56.287 0.318 0.000 0.845 140 K CB 1.605 34.239 32.500 0.222 0.000 1.197 140 K HN -0.063 nan 8.250 nan 0.000 0.441 141 K N 0.581 121.223 120.400 0.402 0.000 2.316 141 K HA 0.660 4.921 4.320 -0.099 0.000 0.251 141 K C -1.314 175.429 176.600 0.239 0.000 0.934 141 K CA -0.803 55.631 56.287 0.245 0.000 0.802 141 K CB 2.193 34.633 32.500 -0.100 0.000 1.171 141 K HN 0.669 nan 8.250 nan 0.000 0.426 142 A N 1.610 124.484 122.820 0.090 0.000 2.413 142 A HA 0.826 5.087 4.320 -0.099 0.000 0.307 142 A C -1.263 176.358 177.584 0.062 0.000 1.087 142 A CA -0.688 51.304 52.037 -0.075 0.000 0.750 142 A CB 1.490 20.196 19.000 -0.489 0.000 1.296 142 A HN 0.359 nan 8.150 nan 0.000 0.423 143 V N 1.363 121.349 119.914 0.120 0.000 2.851 143 V HA 0.400 4.461 4.120 -0.099 0.000 0.307 143 V C -0.847 175.371 176.094 0.207 0.000 1.129 143 V CA -0.364 62.026 62.300 0.149 0.000 0.932 143 V CB 1.810 33.730 31.823 0.162 0.000 1.024 143 V HN 0.787 nan 8.190 nan 0.000 0.426 144 L N 2.676 123.984 121.223 0.142 0.000 2.282 144 L HA 0.617 4.897 4.340 -0.099 0.000 0.288 144 L C 0.190 176.986 176.870 -0.124 0.000 1.033 144 L CA -0.138 54.772 54.840 0.117 0.000 0.807 144 L CB 1.760 43.886 42.059 0.112 0.000 1.209 144 L HN 0.685 nan 8.230 nan 0.000 0.423 145 S N 5.011 120.568 115.700 -0.240 0.000 2.520 145 S HA 0.649 5.059 4.470 -0.099 0.000 0.324 145 S C -0.528 173.710 174.600 -0.603 0.000 1.069 145 S CA -0.484 57.414 58.200 -0.505 0.000 1.121 145 S CB 0.098 62.921 63.200 -0.629 0.000 0.971 145 S HN 0.424 nan 8.310 nan 0.000 0.463 146 I N 3.984 124.169 120.570 -0.642 0.000 2.530 146 I HA 0.465 4.576 4.170 -0.099 0.000 0.297 146 I C 0.303 176.110 176.117 -0.516 0.000 1.011 146 I CA -0.767 60.086 61.300 -0.746 0.000 1.107 146 I CB 2.464 40.009 38.000 -0.757 0.000 1.285 146 I HN 0.553 nan 8.210 nan 0.000 0.436 147 T N 0.655 114.971 114.554 -0.396 0.000 2.885 147 T HA 0.781 5.072 4.350 -0.099 0.000 0.285 147 T C -0.304 174.271 174.700 -0.209 0.000 1.019 147 T CA -0.654 61.300 62.100 -0.243 0.000 1.010 147 T CB 1.956 70.777 68.868 -0.079 0.000 1.022 147 T HN 0.765 nan 8.240 nan 0.000 0.466 148 T N -1.520 112.941 114.554 -0.154 0.000 2.883 148 T HA 0.678 4.968 4.350 -0.099 0.000 0.296 148 T C 1.173 175.887 174.700 0.023 0.000 1.117 148 T CA -0.275 61.788 62.100 -0.062 0.000 1.006 148 T CB 1.449 70.303 68.868 -0.023 0.000 1.191 148 T HN 0.778 nan 8.240 nan 0.000 0.508 149 G N 0.227 109.057 108.800 0.050 0.000 2.411 149 G HA2 0.416 4.316 3.960 -0.099 0.000 0.213 149 G HA3 0.416 4.316 3.960 -0.099 0.000 0.213 149 G C 0.810 175.742 174.900 0.053 0.000 1.166 149 G CA 0.126 45.255 45.100 0.048 0.000 0.802 149 G HN 1.121 nan 8.290 nan 0.000 0.533 150 G N 0.466 109.351 108.800 0.142 0.000 2.527 150 G HA2 0.409 4.309 3.960 -0.099 0.000 0.248 150 G HA3 0.409 4.309 3.960 -0.099 0.000 0.248 150 G C 0.489 175.475 174.900 0.143 0.000 1.231 150 G CA 0.527 45.693 45.100 0.110 0.000 0.838 150 G HN 0.614 nan 8.290 nan 0.000 0.570 151 S N 0.314 115.985 115.700 -0.049 0.000 2.614 151 S HA 0.428 4.838 4.470 -0.099 0.000 0.265 151 S C 1.739 176.192 174.600 -0.245 0.000 1.303 151 S CA 0.042 58.185 58.200 -0.095 0.000 1.000 151 S CB 1.366 64.466 63.200 -0.166 0.000 0.935 151 S HN 0.956 nan 8.310 nan 0.000 0.551 152 G N 0.958 109.451 108.800 -0.512 0.000 2.440 152 G HA2 -0.227 3.673 3.960 -0.099 0.000 0.218 152 G HA3 -0.227 3.673 3.960 -0.099 0.000 0.218 152 G C 1.636 176.245 174.900 -0.485 0.000 1.154 152 G CA 1.015 45.508 45.100 -1.011 0.000 0.767 152 G HN 1.041 nan 8.290 nan 0.000 0.552 153 S N 0.204 115.723 115.700 -0.303 0.000 2.419 153 S HA -0.034 4.377 4.470 -0.099 0.000 0.233 153 S C 2.320 176.788 174.600 -0.219 0.000 1.016 153 S CA 1.342 59.417 58.200 -0.208 0.000 0.974 153 S CB -0.339 62.764 63.200 -0.162 0.000 0.786 153 S HN 0.328 nan 8.310 nan 0.000 0.492 154 M N -0.262 119.156 119.600 -0.303 0.000 2.358 154 M HA 0.016 4.436 4.480 -0.099 0.000 0.264 154 M C 0.616 176.656 176.300 -0.433 0.000 1.064 154 M CA 1.267 56.314 55.300 -0.422 0.000 1.093 154 M CB -0.214 32.047 32.600 -0.565 0.000 1.401 154 M HN 0.374 nan 8.290 nan 0.000 0.440 155 Y N -0.776 119.467 120.300 -0.095 0.000 2.607 155 Y HA 0.202 4.689 4.550 -0.105 0.000 0.266 155 Y C 1.315 177.183 175.900 -0.053 0.000 1.178 155 Y CA -0.867 57.211 58.100 -0.036 0.000 1.226 155 Y CB -0.280 38.178 38.460 -0.002 0.000 1.144 155 Y HN 0.065 nan 8.280 nan 0.000 0.528 156 S N -1.243 114.465 115.700 0.013 0.000 2.713 156 S HA 0.259 4.670 4.470 -0.099 0.000 0.277 156 S C 1.220 175.834 174.600 0.023 0.000 1.168 156 S CA -0.667 57.536 58.200 0.004 0.000 0.994 156 S CB 0.652 63.825 63.200 -0.046 0.000 1.054 156 S HN 0.300 nan 8.310 nan 0.000 0.555 157 L N -0.090 121.144 121.223 0.018 0.000 2.187 157 L HA -0.142 4.139 4.340 -0.099 0.000 0.213 157 L C 1.916 178.793 176.870 0.011 0.000 1.100 157 L CA 1.297 56.151 54.840 0.023 0.000 0.765 157 L CB -0.696 41.374 42.059 0.019 0.000 0.904 157 L HN 0.671 nan 8.230 nan 0.000 0.437 158 Q N -0.465 119.330 119.800 -0.008 0.000 2.247 158 Q HA 0.215 4.496 4.340 -0.099 0.000 0.211 158 Q C 0.846 176.821 176.000 -0.041 0.000 0.861 158 Q CA 0.040 55.831 55.803 -0.020 0.000 0.949 158 Q CB 0.527 29.249 28.738 -0.026 0.000 1.115 158 Q HN 0.304 nan 8.270 nan 0.000 0.507 159 G N 0.267 109.038 108.800 -0.049 0.000 2.527 159 G HA2 0.158 4.059 3.960 -0.099 0.000 0.248 159 G HA3 0.158 4.059 3.960 -0.099 0.000 0.248 159 G C 0.407 175.251 174.900 -0.094 0.000 1.231 159 G CA -0.543 44.496 45.100 -0.101 0.000 0.838 159 G HN 0.361 nan 8.290 nan 0.000 0.570 160 I N 0.049 120.514 120.570 -0.175 0.000 2.614 160 I HA -0.123 3.988 4.170 -0.099 0.000 0.258 160 I C 1.718 177.797 176.117 -0.063 0.000 1.189 160 I CA 0.793 62.002 61.300 -0.151 0.000 1.462 160 I CB 0.142 38.010 38.000 -0.220 0.000 1.092 160 I HN 0.509 nan 8.210 nan 0.000 0.442 161 H N 0.847 119.906 119.070 -0.018 0.000 2.544 161 H HA 0.298 4.795 4.556 -0.098 0.000 0.269 161 H C 1.176 176.648 175.328 0.240 0.000 0.970 161 H CA 0.753 56.899 56.048 0.164 0.000 1.219 161 H CB -0.099 29.676 29.762 0.022 0.000 1.421 161 H HN 0.448 nan 8.280 nan 0.000 0.555 162 G N 0.876 109.815 108.800 0.231 0.000 2.710 162 G HA2 -0.235 3.665 3.960 -0.099 0.000 0.668 162 G HA3 -0.235 3.665 3.960 -0.099 0.000 0.668 162 G C -0.864 174.167 174.900 0.219 0.000 1.320 162 G CA -0.319 44.900 45.100 0.197 0.000 0.860 162 G HN 0.317 nan 8.290 nan 0.000 0.538 163 D N -0.171 120.325 120.400 0.159 0.000 2.472 163 D HA 0.278 4.859 4.640 -0.099 0.000 0.248 163 D C 1.636 178.029 176.300 0.156 0.000 1.174 163 D CA 0.264 54.347 54.000 0.138 0.000 0.883 163 D CB 0.914 41.766 40.800 0.087 0.000 1.149 163 D HN 0.573 nan 8.370 nan 0.000 0.488 164 M N 4.343 124.033 119.600 0.150 0.000 2.213 164 M HA -0.130 4.290 4.480 -0.099 0.000 0.263 164 M C 1.220 177.555 176.300 0.059 0.000 1.062 164 M CA 1.424 56.761 55.300 0.060 0.000 1.105 164 M CB -0.291 32.336 32.600 0.046 0.000 1.385 164 M HN 0.385 nan 8.290 nan 0.000 0.417 165 N N -0.331 118.420 118.700 0.086 0.000 2.205 165 N HA -0.136 4.545 4.740 -0.099 0.000 0.186 165 N C 1.640 177.244 175.510 0.156 0.000 1.015 165 N CA 1.732 54.846 53.050 0.106 0.000 0.862 165 N CB -0.230 38.308 38.487 0.085 0.000 0.986 165 N HN 0.335 nan 8.380 nan 0.000 0.429 166 V N 1.559 121.555 119.914 0.137 0.000 2.453 166 V HA -0.113 3.948 4.120 -0.099 0.000 0.247 166 V C 2.265 178.490 176.094 0.219 0.000 1.048 166 V CA 0.956 63.354 62.300 0.164 0.000 1.049 166 V CB -0.226 31.671 31.823 0.124 0.000 0.672 166 V HN 0.194 nan 8.190 nan 0.000 0.457 167 I N -0.316 120.354 120.570 0.166 0.000 2.315 167 I HA -0.225 3.886 4.170 -0.099 0.000 0.248 167 I C 2.175 178.367 176.117 0.125 0.000 1.117 167 I CA 1.550 62.934 61.300 0.141 0.000 1.404 167 I CB -0.215 37.776 38.000 -0.016 0.000 1.071 167 I HN 0.253 nan 8.210 nan 0.000 0.419 168 L N -0.490 120.801 121.223 0.114 0.000 2.291 168 L HA -0.172 4.109 4.340 -0.099 0.000 0.214 168 L C 2.380 179.350 176.870 0.168 0.000 1.120 168 L CA 0.646 55.552 54.840 0.109 0.000 0.799 168 L CB -0.562 41.547 42.059 0.082 0.000 0.925 168 L HN 0.526 nan 8.230 nan 0.000 0.446 169 W N 2.931 124.277 121.300 0.078 0.000 2.315 169 W HA -0.192 4.405 4.660 -0.107 0.000 0.323 169 W C -0.730 175.838 176.519 0.082 0.000 1.233 169 W CA 1.874 59.283 57.345 0.106 0.000 1.267 169 W CB -1.552 27.966 29.460 0.097 0.000 1.160 169 W HN 0.098 nan 8.180 nan 0.000 0.474 170 P HA -0.231 nan 4.420 nan 0.000 0.217 170 P C 1.654 178.812 177.300 -0.237 0.000 1.151 170 P CA 2.579 65.601 63.100 -0.130 0.000 0.849 170 P CB -0.318 31.401 31.700 0.032 0.000 0.787 171 I N -1.316 119.154 120.570 -0.167 0.000 2.206 171 I HA -0.199 3.911 4.170 -0.099 0.000 0.239 171 I C 2.489 178.465 176.117 -0.235 0.000 1.078 171 I CA 1.329 62.501 61.300 -0.213 0.000 1.367 171 I CB -0.799 37.135 38.000 -0.111 0.000 1.078 171 I HN -0.093 nan 8.210 nan 0.000 0.413 172 Q N -0.068 119.648 119.800 -0.139 0.000 2.119 172 Q HA -0.158 4.122 4.340 -0.099 0.000 0.201 172 Q C 2.355 178.224 176.000 -0.219 0.000 0.972 172 Q CA 1.807 57.578 55.803 -0.054 0.000 0.847 172 Q CB -0.099 28.730 28.738 0.152 0.000 0.903 172 Q HN 0.411 nan 8.270 nan 0.000 0.433 173 S N -0.331 115.067 115.700 -0.503 0.000 2.398 173 S HA 0.013 4.423 4.470 -0.099 0.000 0.220 173 S C 1.967 176.314 174.600 -0.423 0.000 1.046 173 S CA 0.810 58.550 58.200 -0.767 0.000 0.953 173 S CB -0.325 61.865 63.200 -1.684 0.000 0.856 173 S HN 0.453 nan 8.310 nan 0.000 0.506 174 G N 1.000 109.509 108.800 -0.485 0.000 2.448 174 G HA2 -0.000 3.900 3.960 -0.099 0.000 0.219 174 G HA3 -0.000 3.900 3.960 -0.099 0.000 0.219 174 G C 1.258 175.933 174.900 -0.374 0.000 1.127 174 G CA 0.933 45.820 45.100 -0.354 0.000 0.766 174 G HN 0.561 nan 8.290 nan 0.000 0.552 175 I N -0.982 119.384 120.570 -0.340 0.000 3.345 175 I HA 0.187 4.298 4.170 -0.099 0.000 0.258 175 I C 2.437 178.505 176.117 -0.081 0.000 1.134 175 I CA -0.052 61.045 61.300 -0.338 0.000 1.457 175 I CB -0.179 37.416 38.000 -0.675 0.000 1.425 175 I HN 0.012 nan 8.210 nan 0.000 0.461 176 L N 0.420 121.596 121.223 -0.079 0.000 1.973 176 L HA -0.219 4.062 4.340 -0.099 0.000 0.208 176 L C 2.777 179.804 176.870 0.263 0.000 1.073 176 L CA 1.781 56.735 54.840 0.189 0.000 0.746 176 L CB -0.913 41.174 42.059 0.046 0.000 0.891 176 L HN 0.322 nan 8.230 nan 0.000 0.433 177 H N -0.311 118.694 119.070 -0.107 0.000 2.421 177 H HA -0.230 4.266 4.556 -0.100 0.000 0.298 177 H C 1.867 177.091 175.328 -0.173 0.000 1.087 177 H CA 1.296 57.215 56.048 -0.215 0.000 1.330 177 H CB -0.195 29.056 29.762 -0.851 0.000 1.388 177 H HN 0.259 nan 8.280 nan 0.000 0.526 178 F N -0.091 119.560 119.950 -0.500 0.000 2.202 178 F HA -0.204 4.267 4.527 -0.094 0.000 0.301 178 F C 1.903 177.269 175.800 -0.723 0.000 1.082 178 F CA 1.392 58.776 58.000 -1.026 0.000 1.313 178 F CB -0.476 37.966 39.000 -0.930 0.000 1.024 178 F HN 0.213 nan 8.300 nan 0.000 0.495 179 C N 0.536 119.625 119.300 -0.351 0.000 2.626 179 C HA 0.458 4.859 4.460 -0.099 0.000 0.266 179 C C 2.007 176.678 174.990 -0.532 0.000 1.317 179 C CA 0.650 59.394 59.018 -0.458 0.000 1.716 179 C CB -0.928 26.659 27.740 -0.256 0.000 1.819 179 C HN 0.886 nan 8.230 nan 0.000 0.578 180 G N -0.277 108.277 108.800 -0.410 0.000 2.253 180 G HA2 -0.200 3.701 3.960 -0.099 0.000 0.209 180 G HA3 -0.200 3.701 3.960 -0.099 0.000 0.209 180 G C 0.035 174.910 174.900 -0.043 0.000 0.997 180 G CA -0.545 44.369 45.100 -0.310 0.000 0.640 180 G HN 0.310 nan 8.290 nan 0.000 0.496 181 F N 2.451 122.458 119.950 0.096 0.000 2.629 181 F HA 0.326 4.793 4.527 -0.099 0.000 0.369 181 F C 1.374 177.323 175.800 0.248 0.000 1.125 181 F CA 0.665 58.780 58.000 0.191 0.000 1.330 181 F CB 0.512 39.647 39.000 0.225 0.000 1.071 181 F HN 0.141 nan 8.300 nan 0.000 0.595 182 Q N 2.291 122.351 119.800 0.435 0.000 2.274 182 Q HA 0.408 4.688 4.340 -0.099 0.000 0.256 182 Q C -0.965 175.207 176.000 0.287 0.000 0.927 182 Q CA -0.645 55.343 55.803 0.308 0.000 0.939 182 Q CB 1.810 30.640 28.738 0.153 0.000 1.201 182 Q HN 0.343 nan 8.270 nan 0.000 0.426 183 V N 4.984 125.082 119.914 0.308 0.000 2.394 183 V HA 0.326 4.387 4.120 -0.099 0.000 0.282 183 V C 0.210 176.390 176.094 0.143 0.000 1.031 183 V CA -0.523 61.924 62.300 0.244 0.000 0.881 183 V CB 0.905 32.937 31.823 0.349 0.000 0.982 183 V HN 0.638 nan 8.190 nan 0.000 0.451 184 L N 3.059 124.339 121.223 0.095 0.000 2.454 184 L HA 0.466 4.746 4.340 -0.099 0.000 0.256 184 L C 0.708 177.612 176.870 0.057 0.000 1.136 184 L CA -0.781 54.093 54.840 0.058 0.000 0.804 184 L CB 0.563 42.652 42.059 0.051 0.000 1.181 184 L HN 0.591 nan 8.230 nan 0.000 0.469 185 E N 2.282 122.506 120.200 0.040 0.000 2.465 185 E HA 0.051 4.341 4.350 -0.099 0.000 0.260 185 E C -2.203 174.414 176.600 0.028 0.000 0.980 185 E CA -1.414 55.002 56.400 0.027 0.000 0.927 185 E CB -0.095 29.619 29.700 0.023 0.000 0.934 185 E HN 0.292 nan 8.360 nan 0.000 0.459 186 P HA -0.021 nan 4.420 nan 0.000 0.275 186 P C -0.853 176.375 177.300 -0.119 0.000 1.228 186 P CA -0.278 62.788 63.100 -0.056 0.000 0.786 186 P CB 0.778 32.432 31.700 -0.075 0.000 0.927 187 Q N 2.051 121.712 119.800 -0.233 0.000 2.349 187 Q HA 0.356 4.636 4.340 -0.099 0.000 0.254 187 Q C -1.021 174.745 176.000 -0.390 0.000 0.980 187 Q CA 0.014 55.612 55.803 -0.341 0.000 0.924 187 Q CB -0.174 28.125 28.738 -0.732 0.000 1.209 187 Q HN 0.375 nan 8.270 nan 0.000 0.445 188 L N 3.935 124.959 121.223 -0.332 0.000 2.295 188 L HA 0.455 4.735 4.340 -0.099 0.000 0.281 188 L C -0.121 176.471 176.870 -0.464 0.000 1.018 188 L CA -0.766 53.782 54.840 -0.486 0.000 0.841 188 L CB 1.395 43.127 42.059 -0.546 0.000 1.218 188 L HN 0.626 nan 8.230 nan 0.000 0.424 189 T N -0.070 114.217 114.554 -0.445 0.000 2.874 189 T HA 0.445 4.735 4.350 -0.099 0.000 0.321 189 T C -0.311 174.224 174.700 -0.274 0.000 1.075 189 T CA -0.412 61.528 62.100 -0.268 0.000 0.966 189 T CB 0.023 68.798 68.868 -0.155 0.000 1.001 189 T HN 0.189 nan 8.240 nan 0.000 0.476 190 Y N 2.531 122.775 120.300 -0.094 0.000 2.299 190 Y HA 0.328 4.817 4.550 -0.102 0.000 0.335 190 Y C 1.644 177.500 175.900 -0.073 0.000 1.287 190 Y CA 0.112 58.175 58.100 -0.061 0.000 1.424 190 Y CB 0.699 39.151 38.460 -0.015 0.000 1.326 190 Y HN 0.966 nan 8.280 nan 0.000 0.567 191 S N 0.094 115.876 115.700 0.137 0.000 3.317 191 S HA -0.279 4.131 4.470 -0.099 0.000 0.358 191 S C 0.773 175.374 174.600 0.003 0.000 0.945 191 S CA 0.567 58.780 58.200 0.023 0.000 1.279 191 S CB -1.807 61.355 63.200 -0.064 0.000 0.905 191 S HN 0.694 nan 8.310 nan 0.000 0.507 192 I N 1.162 121.703 120.570 -0.049 0.000 2.700 192 I HA 0.114 4.224 4.170 -0.099 0.000 0.261 192 I C 1.998 178.056 176.117 -0.098 0.000 1.219 192 I CA 1.462 62.661 61.300 -0.168 0.000 1.463 192 I CB -0.722 37.126 38.000 -0.253 0.000 1.092 192 I HN 0.631 nan 8.210 nan 0.000 0.452 193 G N -1.762 107.067 108.800 0.048 0.000 2.880 193 G HA2 -0.115 3.786 3.960 -0.099 0.000 0.209 193 G HA3 -0.115 3.786 3.960 -0.099 0.000 0.209 193 G C 0.600 175.566 174.900 0.111 0.000 1.157 193 G CA 0.140 45.296 45.100 0.093 0.000 0.779 193 G HN 0.520 nan 8.290 nan 0.000 0.539 194 H N -0.391 118.641 119.070 -0.063 0.000 2.510 194 H HA 0.298 4.795 4.556 -0.099 0.000 0.266 194 H C -0.216 175.074 175.328 -0.062 0.000 1.146 194 H CA -0.510 55.508 56.048 -0.051 0.000 0.993 194 H CB 0.472 30.213 29.762 -0.036 0.000 1.727 194 H HN 0.003 nan 8.280 nan 0.000 0.590 195 T N 2.329 116.884 114.554 0.002 0.000 2.758 195 T HA 0.302 4.593 4.350 -0.099 0.000 0.285 195 T C -2.453 172.209 174.700 -0.063 0.000 0.981 195 T CA -1.592 60.479 62.100 -0.048 0.000 0.965 195 T CB 1.789 70.584 68.868 -0.122 0.000 0.927 195 T HN -0.007 nan 8.240 nan 0.000 0.448 196 P HA 0.115 nan 4.420 nan 0.000 0.266 196 P C 0.720 178.002 177.300 -0.031 0.000 1.193 196 P CA -0.150 62.931 63.100 -0.032 0.000 0.770 196 P CB 0.429 32.118 31.700 -0.018 0.000 0.836 197 A N 3.046 125.854 122.820 -0.019 0.000 1.986 197 A HA -0.272 3.989 4.320 -0.099 0.000 0.220 197 A C 1.644 179.235 177.584 0.012 0.000 1.171 197 A CA 2.451 54.487 52.037 -0.002 0.000 0.640 197 A CB -1.425 17.578 19.000 0.004 0.000 0.811 197 A HN 0.725 nan 8.150 nan 0.000 0.451 198 D N -0.053 120.351 120.400 0.006 0.000 2.123 198 D HA 0.088 4.669 4.640 -0.099 0.000 0.200 198 D C 1.786 178.096 176.300 0.017 0.000 0.976 198 D CA 1.253 55.261 54.000 0.013 0.000 0.831 198 D CB -0.479 40.326 40.800 0.008 0.000 0.974 198 D HN 0.375 nan 8.370 nan 0.000 0.469 199 A N 0.504 123.325 122.820 0.003 0.000 1.968 199 A HA -0.071 4.189 4.320 -0.099 0.000 0.217 199 A C 2.238 179.823 177.584 0.003 0.000 1.169 199 A CA 0.912 52.949 52.037 -0.001 0.000 0.638 199 A CB -0.428 18.561 19.000 -0.018 0.000 0.812 199 A HN 0.107 nan 8.150 nan 0.000 0.446 200 R N -0.441 120.051 120.500 -0.013 0.000 2.115 200 R HA 0.021 4.302 4.340 -0.099 0.000 0.230 200 R C 1.821 178.233 176.300 0.187 0.000 1.111 200 R CA 1.359 57.465 56.100 0.009 0.000 0.976 200 R CB -0.458 29.802 30.300 -0.067 0.000 0.870 200 R HN 0.569 nan 8.270 nan 0.000 0.445 201 I N 0.695 121.340 120.570 0.124 0.000 2.315 201 I HA -0.248 3.862 4.170 -0.099 0.000 0.248 201 I C 2.578 178.758 176.117 0.105 0.000 1.117 201 I CA 1.049 62.420 61.300 0.118 0.000 1.404 201 I CB -0.195 37.849 38.000 0.073 0.000 1.071 201 I HN 0.080 nan 8.210 nan 0.000 0.419 202 Q N 1.523 121.374 119.800 0.085 0.000 2.172 202 Q HA -0.102 4.178 4.340 -0.099 0.000 0.200 202 Q C 2.005 178.068 176.000 0.106 0.000 0.964 202 Q CA 1.600 57.449 55.803 0.076 0.000 0.855 202 Q CB -0.292 28.478 28.738 0.053 0.000 0.918 202 Q HN 0.509 nan 8.270 nan 0.000 0.444 203 I N -0.181 120.470 120.570 0.135 0.000 2.163 203 I HA -0.321 3.790 4.170 -0.099 0.000 0.243 203 I C 2.093 178.343 176.117 0.222 0.000 1.085 203 I CA 1.127 62.533 61.300 0.178 0.000 1.347 203 I CB -0.349 37.788 38.000 0.229 0.000 1.044 203 I HN 0.224 nan 8.210 nan 0.000 0.408 204 L N 0.104 121.467 121.223 0.233 0.000 2.012 204 L HA -0.220 4.060 4.340 -0.099 0.000 0.210 204 L C 2.694 179.647 176.870 0.138 0.000 1.073 204 L CA 1.278 56.212 54.840 0.156 0.000 0.748 204 L CB -0.606 41.498 42.059 0.075 0.000 0.891 204 L HN 0.249 nan 8.230 nan 0.000 0.431 205 E N 0.113 120.375 120.200 0.103 0.000 2.106 205 E HA -0.138 4.153 4.350 -0.099 0.000 0.192 205 E C 2.160 178.808 176.600 0.080 0.000 0.984 205 E CA 1.228 57.667 56.400 0.066 0.000 0.806 205 E CB -0.422 29.309 29.700 0.050 0.000 0.750 205 E HN 0.501 nan 8.360 nan 0.000 0.458 206 G N 0.358 109.228 108.800 0.117 0.000 2.402 206 G HA2 -0.253 3.648 3.960 -0.099 0.000 0.216 206 G HA3 -0.253 3.648 3.960 -0.099 0.000 0.216 206 G C 1.495 176.514 174.900 0.197 0.000 1.162 206 G CA 0.583 45.760 45.100 0.127 0.000 0.777 206 G HN 0.373 nan 8.290 nan 0.000 0.539 207 W N 1.493 122.782 121.300 -0.019 0.000 2.354 207 W HA -0.088 4.514 4.660 -0.097 0.000 0.315 207 W C 2.442 178.925 176.519 -0.060 0.000 1.206 207 W CA 1.196 58.513 57.345 -0.046 0.000 1.290 207 W CB 0.062 29.481 29.460 -0.068 0.000 1.152 207 W HN 0.166 nan 8.180 nan 0.000 0.489 208 K N 0.361 120.707 120.400 -0.090 0.000 2.063 208 K HA -0.267 3.994 4.320 -0.099 0.000 0.208 208 K C 2.146 178.632 176.600 -0.190 0.000 1.048 208 K CA 1.808 57.947 56.287 -0.248 0.000 0.928 208 K CB -0.578 31.845 32.500 -0.129 0.000 0.713 208 K HN 0.057 nan 8.250 nan 0.000 0.442 209 K N 2.226 122.580 120.400 -0.077 0.000 2.097 209 K HA -0.182 4.079 4.320 -0.099 0.000 0.206 209 K C 2.008 178.572 176.600 -0.060 0.000 1.049 209 K CA 1.454 57.712 56.287 -0.048 0.000 0.933 209 K CB -0.224 32.276 32.500 0.000 0.000 0.717 209 K HN 0.069 nan 8.250 nan 0.000 0.442 210 R N 0.781 121.249 120.500 -0.054 0.000 2.081 210 R HA -0.027 4.253 4.340 -0.099 0.000 0.235 210 R C 2.496 178.708 176.300 -0.148 0.000 1.131 210 R CA 1.190 57.266 56.100 -0.040 0.000 0.960 210 R CB -0.297 30.050 30.300 0.078 0.000 0.856 210 R HN 0.249 nan 8.270 nan 0.000 0.436 211 L N 0.821 121.832 121.223 -0.354 0.000 2.353 211 L HA -0.114 4.167 4.340 -0.099 0.000 0.220 211 L C 1.950 178.694 176.870 -0.211 0.000 1.133 211 L CA 1.099 55.683 54.840 -0.426 0.000 0.798 211 L CB -0.282 41.349 42.059 -0.714 0.000 0.922 211 L HN 0.294 nan 8.230 nan 0.000 0.445 212 E N 0.308 120.436 120.200 -0.119 0.000 2.268 212 E HA -0.119 4.171 4.350 -0.099 0.000 0.195 212 E C 0.654 177.294 176.600 0.067 0.000 0.995 212 E CA 0.776 57.166 56.400 -0.016 0.000 0.836 212 E CB 0.067 29.759 29.700 -0.014 0.000 0.763 212 E HN 0.584 nan 8.360 nan 0.000 0.491 213 N N 0.076 118.813 118.700 0.061 0.000 2.240 213 N HA 0.042 4.723 4.740 -0.099 0.000 0.240 213 N C 1.043 176.636 175.510 0.139 0.000 1.277 213 N CA 0.013 53.134 53.050 0.118 0.000 0.873 213 N CB 0.657 39.194 38.487 0.082 0.000 1.222 213 N HN 0.047 nan 8.380 nan 0.000 0.507 214 I N 0.651 121.287 120.570 0.110 0.000 2.248 214 I HA -0.190 3.921 4.170 -0.099 0.000 0.248 214 I C 1.993 178.227 176.117 0.195 0.000 1.107 214 I CA 1.484 62.843 61.300 0.098 0.000 1.373 214 I CB -0.062 37.929 38.000 -0.015 0.000 1.055 214 I HN 0.346 nan 8.210 nan 0.000 0.418 215 W N 1.212 122.612 121.300 0.167 0.000 2.425 215 W HA -0.156 4.444 4.660 -0.099 0.000 0.277 215 W C 0.971 177.569 176.519 0.130 0.000 1.231 215 W CA 1.308 58.772 57.345 0.198 0.000 1.248 215 W CB -0.138 29.490 29.460 0.279 0.000 1.117 215 W HN 0.226 nan 8.180 nan 0.000 0.568 216 D N 0.757 121.287 120.400 0.217 0.000 2.336 216 D HA 0.028 4.609 4.640 -0.099 0.000 0.228 216 D C -0.120 176.205 176.300 0.042 0.000 1.120 216 D CA 0.394 54.467 54.000 0.121 0.000 0.839 216 D CB 0.034 40.928 40.800 0.157 0.000 0.932 216 D HN 0.251 nan 8.370 nan 0.000 0.509 217 E N 0.626 120.831 120.200 0.009 0.000 2.373 217 E HA 0.090 4.380 4.350 -0.099 0.000 0.263 217 E C 0.227 176.815 176.600 -0.020 0.000 1.073 217 E CA -0.010 56.392 56.400 0.004 0.000 0.894 217 E CB 1.173 30.881 29.700 0.014 0.000 1.008 217 E HN -0.141 nan 8.360 nan 0.000 0.420 218 T N 3.754 118.308 114.554 -0.001 0.000 2.761 218 T HA 0.200 4.490 4.350 -0.099 0.000 0.296 218 T C -2.176 172.524 174.700 -0.000 0.000 0.934 218 T CA -1.785 60.316 62.100 0.001 0.000 1.091 218 T CB 0.554 69.428 68.868 0.010 0.000 0.896 218 T HN 0.214 nan 8.240 nan 0.000 0.515 219 P HA 0.236 nan 4.420 nan 0.000 0.274 219 P C 0.069 177.364 177.300 -0.008 0.000 1.256 219 P CA -0.611 62.495 63.100 0.010 0.000 0.795 219 P CB 0.788 32.507 31.700 0.032 0.000 1.038 220 L N 0.440 121.631 121.223 -0.053 0.000 2.473 220 L HA 0.089 4.369 4.340 -0.099 0.000 0.268 220 L C 0.746 177.437 176.870 -0.298 0.000 1.215 220 L CA -0.274 54.452 54.840 -0.190 0.000 0.823 220 L CB -0.321 41.546 42.059 -0.320 0.000 1.099 220 L HN 0.405 nan 8.230 nan 0.000 0.483 221 Y N 1.795 121.852 120.300 -0.405 0.000 2.326 221 Y HA 0.442 4.932 4.550 -0.099 0.000 0.337 221 Y C -0.914 174.709 175.900 -0.462 0.000 1.023 221 Y CA -0.454 57.462 58.100 -0.307 0.000 1.143 221 Y CB 0.546 38.922 38.460 -0.140 0.000 1.183 221 Y HN 0.178 nan 8.280 nan 0.000 0.485 222 F N 3.873 123.336 119.950 -0.811 0.000 2.551 222 F HA 0.670 5.137 4.527 -0.101 0.000 0.316 222 F C 0.163 175.513 175.800 -0.750 0.000 1.089 222 F CA -1.188 56.490 58.000 -0.537 0.000 0.915 222 F CB 1.435 40.138 39.000 -0.496 0.000 1.186 222 F HN 0.666 nan 8.300 nan 0.000 0.456 223 A N 3.829 126.593 122.820 -0.095 0.000 2.546 223 A HA 0.407 4.667 4.320 -0.099 0.000 0.243 223 A C -2.434 175.222 177.584 0.121 0.000 1.063 223 A CA -0.909 51.146 52.037 0.029 0.000 0.757 223 A CB -0.731 18.384 19.000 0.193 0.000 0.991 223 A HN 0.435 nan 8.150 nan 0.000 0.503 224 P HA 0.102 nan 4.420 nan 0.000 0.272 224 P C 0.938 178.394 177.300 0.260 0.000 1.223 224 P CA 0.175 63.378 63.100 0.171 0.000 0.784 224 P CB 0.830 32.617 31.700 0.145 0.000 0.923 225 S N -0.070 115.743 115.700 0.187 0.000 2.507 225 S HA -0.128 4.282 4.470 -0.099 0.000 0.235 225 S C 1.673 176.437 174.600 0.274 0.000 0.988 225 S CA 1.071 59.396 58.200 0.210 0.000 0.944 225 S CB -1.233 62.015 63.200 0.080 0.000 0.762 225 S HN 0.509 nan 8.310 nan 0.000 0.526 226 S N 2.021 117.828 115.700 0.179 0.000 2.474 226 S HA 0.114 4.524 4.470 -0.099 0.000 0.235 226 S C 1.528 176.171 174.600 0.073 0.000 0.997 226 S CA 0.479 58.745 58.200 0.110 0.000 0.949 226 S CB -0.834 62.410 63.200 0.073 0.000 0.766 226 S HN 0.616 nan 8.310 nan 0.000 0.517 227 L N -0.301 120.957 121.223 0.058 0.000 2.591 227 L HA 0.386 4.667 4.340 -0.099 0.000 0.228 227 L C -0.395 176.191 176.870 -0.472 0.000 1.133 227 L CA -0.071 54.626 54.840 -0.238 0.000 0.880 227 L CB -0.355 41.447 42.059 -0.427 0.000 1.033 227 L HN 0.225 nan 8.230 nan 0.000 0.450 228 F N -1.292 118.645 119.950 -0.023 0.000 2.561 228 F HA 0.337 4.805 4.527 -0.099 0.000 0.321 228 F C 0.307 176.092 175.800 -0.025 0.000 1.065 228 F CA -1.324 56.668 58.000 -0.013 0.000 0.934 228 F CB 0.995 40.007 39.000 0.020 0.000 1.215 228 F HN -0.201 nan 8.300 nan 0.000 0.471 229 D N 3.286 123.763 120.400 0.128 0.000 2.422 229 D HA 0.195 4.776 4.640 -0.099 0.000 0.227 229 D C 0.107 176.336 176.300 -0.118 0.000 1.190 229 D CA 0.105 54.102 54.000 -0.005 0.000 0.905 229 D CB 0.799 41.575 40.800 -0.040 0.000 1.034 229 D HN 0.406 nan 8.370 nan 0.000 0.507 230 L N 3.638 124.793 121.223 -0.113 0.000 2.544 230 L HA 0.039 4.320 4.340 -0.099 0.000 0.240 230 L C 0.047 176.526 176.870 -0.652 0.000 1.421 230 L CA -0.171 54.515 54.840 -0.256 0.000 1.206 230 L CB -1.267 40.797 42.059 0.007 0.000 1.463 230 L HN 0.269 nan 8.230 nan 0.000 0.437 231 N N -1.996 115.988 118.700 -1.193 0.000 2.446 231 N HA 0.215 4.896 4.740 -0.099 0.000 0.272 231 N C 0.100 175.023 175.510 -0.978 0.000 1.127 231 N CA -0.852 51.611 53.050 -0.978 0.000 0.896 231 N CB 0.518 38.797 38.487 -0.347 0.000 1.658 231 N HN -0.149 nan 8.380 nan 0.000 0.483 232 F N 0.020 119.793 119.950 -0.295 0.000 2.184 232 F HA -0.211 4.255 4.527 -0.101 0.000 0.301 232 F C 2.602 178.402 175.800 -0.001 0.000 1.076 232 F CA 1.623 59.674 58.000 0.084 0.000 1.295 232 F CB -0.352 38.747 39.000 0.165 0.000 1.026 232 F HN 0.693 nan 8.300 nan 0.000 0.494 233 Q N 0.833 120.689 119.800 0.093 0.000 2.050 233 Q HA -0.122 4.158 4.340 -0.099 0.000 0.202 233 Q C 2.112 178.117 176.000 0.009 0.000 0.980 233 Q CA 2.062 57.897 55.803 0.053 0.000 0.840 233 Q CB -0.579 28.171 28.738 0.021 0.000 0.898 233 Q HN 0.314 nan 8.270 nan 0.000 0.424 234 A N -1.176 121.597 122.820 -0.079 0.000 2.167 234 A HA 0.355 4.616 4.320 -0.099 0.000 0.214 234 A C 1.626 179.206 177.584 -0.007 0.000 1.151 234 A CA 0.939 52.939 52.037 -0.061 0.000 0.735 234 A CB -0.663 18.270 19.000 -0.111 0.000 0.802 234 A HN 0.781 nan 8.150 nan 0.000 0.467 235 G N -2.323 106.489 108.800 0.020 0.000 2.162 235 G HA2 -0.274 3.627 3.960 -0.099 0.000 0.260 235 G HA3 -0.274 3.627 3.960 -0.099 0.000 0.260 235 G C 0.430 175.550 174.900 0.367 0.000 0.976 235 G CA 0.039 45.269 45.100 0.216 0.000 0.655 235 G HN 0.981 nan 8.290 nan 0.000 0.533 236 F N -2.005 117.983 119.950 0.062 0.000 3.080 236 F HA -0.191 4.278 4.527 -0.097 0.000 0.292 236 F C 1.093 177.004 175.800 0.186 0.000 0.891 236 F CA 0.968 59.018 58.000 0.083 0.000 1.086 236 F CB -1.831 37.190 39.000 0.036 0.000 1.095 236 F HN 0.412 nan 8.300 nan 0.000 0.633 237 L N -0.189 121.200 121.223 0.277 0.000 2.387 237 L HA 0.473 4.754 4.340 -0.099 0.000 0.266 237 L C 1.070 178.082 176.870 0.237 0.000 1.059 237 L CA -1.089 53.917 54.840 0.277 0.000 0.801 237 L CB 0.733 42.884 42.059 0.155 0.000 1.223 237 L HN 0.045 nan 8.230 nan 0.000 0.456 238 M N 1.006 120.661 119.600 0.091 0.000 2.252 238 M HA 0.053 4.473 4.480 -0.099 0.000 0.333 238 M C 0.075 176.287 176.300 -0.146 0.000 1.111 238 M CA 0.302 55.434 55.300 -0.280 0.000 1.140 238 M CB 0.233 32.606 32.600 -0.378 0.000 1.538 238 M HN 0.413 nan 8.290 nan 0.000 0.448 239 K N 2.354 122.644 120.400 -0.185 0.000 2.436 239 K HA -0.020 4.240 4.320 -0.099 0.000 0.275 239 K C 0.825 177.373 176.600 -0.087 0.000 0.999 239 K CA 0.099 56.326 56.287 -0.100 0.000 0.980 239 K CB 0.634 33.078 32.500 -0.094 0.000 0.919 239 K HN 0.497 nan 8.250 nan 0.000 0.484 240 K N 2.263 122.632 120.400 -0.052 0.000 2.089 240 K HA -0.261 4.000 4.320 -0.099 0.000 0.210 240 K C 1.526 178.100 176.600 -0.044 0.000 1.048 240 K CA 1.973 58.236 56.287 -0.039 0.000 0.926 240 K CB -0.061 32.425 32.500 -0.024 0.000 0.714 240 K HN 0.475 nan 8.250 nan 0.000 0.448 241 E N 0.706 120.879 120.200 -0.046 0.000 2.077 241 E HA -0.140 4.151 4.350 -0.099 0.000 0.193 241 E C 2.063 178.631 176.600 -0.054 0.000 0.989 241 E CA 1.086 57.461 56.400 -0.042 0.000 0.800 241 E CB -0.387 29.291 29.700 -0.037 0.000 0.746 241 E HN 0.032 nan 8.360 nan 0.000 0.452 242 V N 1.151 121.017 119.914 -0.081 0.000 2.295 242 V HA -0.310 3.751 4.120 -0.099 0.000 0.246 242 V C 2.311 178.351 176.094 -0.091 0.000 1.049 242 V CA 2.008 64.246 62.300 -0.103 0.000 1.024 242 V CB -0.648 31.066 31.823 -0.182 0.000 0.648 242 V HN 0.264 nan 8.190 nan 0.000 0.447 243 Q N -0.304 119.442 119.800 -0.090 0.000 2.077 243 Q HA -0.262 4.018 4.340 -0.099 0.000 0.206 243 Q C 2.124 178.099 176.000 -0.042 0.000 0.989 243 Q CA 2.084 57.848 55.803 -0.065 0.000 0.853 243 Q CB -0.308 28.400 28.738 -0.050 0.000 0.907 243 Q HN 0.685 nan 8.270 nan 0.000 0.418 244 D N 0.526 120.904 120.400 -0.036 0.000 2.078 244 D HA -0.154 4.427 4.640 -0.099 0.000 0.193 244 D C 1.647 177.932 176.300 -0.025 0.000 0.990 244 D CA 1.119 55.104 54.000 -0.026 0.000 0.827 244 D CB -0.164 40.622 40.800 -0.023 0.000 0.975 244 D HN 0.342 nan 8.370 nan 0.000 0.451 245 E N 0.325 120.508 120.200 -0.029 0.000 2.265 245 E HA -0.180 4.110 4.350 -0.099 0.000 0.196 245 E C 1.679 178.267 176.600 -0.021 0.000 0.996 245 E CA 0.593 56.979 56.400 -0.024 0.000 0.832 245 E CB 0.099 29.784 29.700 -0.025 0.000 0.756 245 E HN 0.137 nan 8.360 nan 0.000 0.491 246 E N 0.896 121.080 120.200 -0.027 0.000 2.250 246 E HA -0.036 4.255 4.350 -0.099 0.000 0.192 246 E C 1.309 177.901 176.600 -0.013 0.000 0.986 246 E CA 0.579 56.968 56.400 -0.019 0.000 0.849 246 E CB 0.198 29.880 29.700 -0.031 0.000 0.797 246 E HN 0.053 nan 8.360 nan 0.000 0.482 247 K N 0.371 120.761 120.400 -0.017 0.000 2.442 247 K HA -0.054 4.207 4.320 -0.099 0.000 0.199 247 K C 0.696 177.286 176.600 -0.017 0.000 1.044 247 K CA 0.782 57.059 56.287 -0.015 0.000 0.941 247 K CB -0.002 32.489 32.500 -0.015 0.000 0.759 247 K HN 0.114 nan 8.250 nan 0.000 0.472 248 N N 0.660 119.351 118.700 -0.016 0.000 2.280 248 N HA 0.007 4.687 4.740 -0.099 0.000 0.192 248 N C -0.255 175.243 175.510 -0.020 0.000 1.109 248 N CA 0.356 53.395 53.050 -0.018 0.000 0.855 248 N CB 0.513 38.991 38.487 -0.015 0.000 0.974 248 N HN -0.005 nan 8.380 nan 0.000 0.482 249 K N 1.044 121.435 120.400 -0.015 0.000 2.110 249 K HA 0.176 4.436 4.320 -0.099 0.000 0.263 249 K C 1.100 177.670 176.600 -0.051 0.000 0.975 249 K CA -0.341 55.940 56.287 -0.009 0.000 0.895 249 K CB 2.329 34.846 32.500 0.028 0.000 1.060 249 K HN -0.077 nan 8.250 nan 0.000 0.448 250 K N 1.367 121.697 120.400 -0.117 0.000 2.007 250 K HA 0.019 4.280 4.320 -0.099 0.000 0.206 250 K C -0.093 176.281 176.600 -0.377 0.000 1.047 250 K CA 1.147 57.237 56.287 -0.327 0.000 0.937 250 K CB 0.089 32.242 32.500 -0.577 0.000 0.718 250 K HN 0.323 nan 8.250 nan 0.000 0.438 251 F N 0.648 120.602 119.950 0.005 0.000 2.377 251 F HA 0.375 4.842 4.527 -0.100 0.000 0.328 251 F C 1.209 177.026 175.800 0.029 0.000 1.094 251 F CA -0.719 57.291 58.000 0.016 0.000 1.093 251 F CB 0.926 39.929 39.000 0.006 0.000 1.214 251 F HN 0.053 nan 8.300 nan 0.000 0.518 252 G N 0.983 109.935 108.800 0.253 0.000 2.611 252 G HA2 0.304 4.204 3.960 -0.099 0.000 0.273 252 G HA3 0.304 4.204 3.960 -0.099 0.000 0.273 252 G C 0.651 175.667 174.900 0.193 0.000 1.305 252 G CA -0.566 44.642 45.100 0.180 0.000 1.010 252 G HN 0.703 nan 8.290 nan 0.000 0.509 253 L N -0.229 121.113 121.223 0.197 0.000 2.179 253 L HA 0.181 4.462 4.340 -0.099 0.000 0.208 253 L C 1.464 178.527 176.870 0.322 0.000 1.096 253 L CA 1.218 56.219 54.840 0.269 0.000 0.779 253 L CB -0.274 41.961 42.059 0.293 0.000 0.922 253 L HN 0.680 nan 8.230 nan 0.000 0.443 254 S N -3.917 111.922 115.700 0.231 0.000 2.703 254 S HA 0.237 4.648 4.470 -0.099 0.000 0.273 254 S C 0.460 175.015 174.600 -0.074 0.000 1.178 254 S CA -0.504 57.784 58.200 0.146 0.000 0.838 254 S CB 1.112 64.480 63.200 0.280 0.000 1.178 254 S HN -0.278 nan 8.310 nan 0.000 0.494 255 V N 1.389 121.152 119.914 -0.252 0.000 2.287 255 V HA -0.003 4.058 4.120 -0.099 0.000 0.248 255 V C 2.727 178.359 176.094 -0.771 0.000 1.053 255 V CA 2.672 64.722 62.300 -0.416 0.000 1.027 255 V CB -1.515 30.125 31.823 -0.305 0.000 0.646 255 V HN 1.056 nan 8.190 nan 0.000 0.447 256 G N -1.522 106.152 108.800 -1.877 0.000 2.448 256 G HA2 -0.166 3.734 3.960 -0.099 0.000 0.218 256 G HA3 -0.166 3.734 3.960 -0.099 0.000 0.218 256 G C 0.771 175.236 174.900 -0.725 0.000 1.135 256 G CA 0.298 44.509 45.100 -1.481 0.000 0.784 256 G HN 0.670 nan 8.290 nan 0.000 0.543 257 H N -0.710 118.196 119.070 -0.274 0.000 2.421 257 H HA 0.268 4.766 4.556 -0.096 0.000 0.241 257 H C 1.164 176.439 175.328 -0.089 0.000 1.428 257 H CA -0.366 55.623 56.048 -0.098 0.000 1.136 257 H CB 0.092 29.912 29.762 0.096 0.000 1.612 257 H HN 0.636 nan 8.280 nan 0.000 0.537 258 H N -0.692 118.364 119.070 -0.023 0.000 2.547 258 H HA 0.050 4.546 4.556 -0.100 0.000 0.272 258 H C 1.007 176.361 175.328 0.044 0.000 0.989 258 H CA 0.299 56.351 56.048 0.006 0.000 1.214 258 H CB 0.055 29.790 29.762 -0.045 0.000 1.389 258 H HN 0.317 nan 8.280 nan 0.000 0.577 259 L N 0.234 121.282 121.223 -0.291 0.000 3.839 259 L HA -0.295 3.986 4.340 -0.099 0.000 0.416 259 L C 1.495 178.353 176.870 -0.020 0.000 1.195 259 L CA 0.698 55.458 54.840 -0.133 0.000 0.946 259 L CB -1.741 40.310 42.059 -0.014 0.000 1.891 259 L HN 0.898 nan 8.230 nan 0.000 0.963 260 G N -1.419 107.443 108.800 0.104 0.000 2.184 260 G HA2 -0.298 3.603 3.960 -0.099 0.000 0.264 260 G HA3 -0.298 3.603 3.960 -0.099 0.000 0.264 260 G C 0.488 175.488 174.900 0.167 0.000 0.975 260 G CA 1.016 46.243 45.100 0.212 0.000 0.642 260 G HN 0.498 nan 8.290 nan 0.000 0.536 261 K N -0.103 120.399 120.400 0.171 0.000 2.502 261 K HA 0.658 4.918 4.320 -0.099 0.000 0.256 261 K C 0.442 177.104 176.600 0.103 0.000 1.053 261 K CA -0.439 55.901 56.287 0.088 0.000 1.002 261 K CB 0.580 33.109 32.500 0.047 0.000 1.384 261 K HN 0.085 nan 8.250 nan 0.000 0.537 262 S N 0.790 116.526 115.700 0.060 0.000 2.564 262 S HA 0.200 4.611 4.470 -0.099 0.000 0.278 262 S C 0.239 174.995 174.600 0.260 0.000 1.333 262 S CA -0.481 57.792 58.200 0.122 0.000 1.048 262 S CB 0.097 63.335 63.200 0.064 0.000 0.900 262 S HN 0.255 nan 8.310 nan 0.000 0.505 263 I N 5.248 125.934 120.570 0.194 0.000 2.416 263 I HA 0.194 4.305 4.170 -0.099 0.000 0.288 263 I C -1.792 174.409 176.117 0.140 0.000 1.051 263 I CA -2.160 59.230 61.300 0.149 0.000 1.375 263 I CB 0.701 38.725 38.000 0.041 0.000 1.407 263 I HN 0.363 nan 8.210 nan 0.000 0.516 264 P HA -0.011 nan 4.420 nan 0.000 0.263 264 P C -0.406 176.797 177.300 -0.162 0.000 1.195 264 P CA -0.167 62.789 63.100 -0.239 0.000 0.762 264 P CB -0.004 31.573 31.700 -0.205 0.000 0.799 265 T N 3.174 117.596 114.554 -0.220 0.000 2.800 265 T HA -0.073 4.217 4.350 -0.099 0.000 0.283 265 T C 0.591 175.245 174.700 -0.078 0.000 0.999 265 T CA 0.269 62.303 62.100 -0.109 0.000 1.176 265 T CB -0.588 68.213 68.868 -0.111 0.000 0.973 265 T HN 0.517 nan 8.240 nan 0.000 0.519 266 D N 1.536 121.919 120.400 -0.029 0.000 2.708 266 D HA -0.187 4.393 4.640 -0.099 0.000 0.236 266 D C 1.119 177.410 176.300 -0.014 0.000 1.146 266 D CA 0.620 54.614 54.000 -0.010 0.000 0.662 266 D CB -1.012 39.781 40.800 -0.011 0.000 1.059 266 D HN 0.790 nan 8.370 nan 0.000 0.428 267 N N 0.236 118.933 118.700 -0.006 0.000 2.205 267 N HA -0.196 4.484 4.740 -0.099 0.000 0.186 267 N C 1.331 176.841 175.510 -0.000 0.000 1.015 267 N CA 1.446 54.498 53.050 0.004 0.000 0.862 267 N CB 0.199 38.712 38.487 0.044 0.000 0.986 267 N HN 0.171 nan 8.380 nan 0.000 0.429 268 Q N -0.807 119.022 119.800 0.048 0.000 2.282 268 Q HA 0.265 4.546 4.340 -0.099 0.000 0.206 268 Q C 1.076 177.094 176.000 0.029 0.000 0.878 268 Q CA 0.114 55.953 55.803 0.061 0.000 0.944 268 Q CB 0.865 29.707 28.738 0.174 0.000 1.100 268 Q HN 0.562 nan 8.270 nan 0.000 0.509 269 I N -0.880 119.698 120.570 0.014 0.000 4.124 269 I HA 0.082 4.192 4.170 -0.099 0.000 0.311 269 I C 0.170 176.286 176.117 -0.002 0.000 1.259 269 I CA 0.287 61.592 61.300 0.008 0.000 1.315 269 I CB 0.653 38.667 38.000 0.023 0.000 1.223 269 I HN -0.210 nan 8.210 nan 0.000 0.441 270 K N 1.900 122.294 120.400 -0.011 0.000 2.316 270 K HA 0.647 4.907 4.320 -0.099 0.000 0.251 270 K C -0.802 175.782 176.600 -0.028 0.000 0.934 270 K CA -0.470 55.808 56.287 -0.016 0.000 0.802 270 K CB 2.420 34.909 32.500 -0.018 0.000 1.171 270 K HN -0.042 nan 8.250 nan 0.000 0.426 271 A N 2.302 125.110 122.820 -0.021 0.000 2.327 271 A HA 0.695 4.956 4.320 -0.099 0.000 0.283 271 A C -0.179 177.390 177.584 -0.026 0.000 1.127 271 A CA -0.006 52.019 52.037 -0.020 0.000 0.810 271 A CB 0.228 19.223 19.000 -0.008 0.000 1.066 271 A HN 0.646 nan 8.150 nan 0.000 0.492 272 R N 1.141 121.624 120.500 -0.029 0.000 2.934 272 R HA 0.111 4.392 4.340 -0.099 0.000 0.291 272 R C -1.300 174.935 176.300 -0.108 0.000 0.773 272 R CA -0.191 55.874 56.100 -0.059 0.000 0.894 272 R CB -1.090 29.165 30.300 -0.076 0.000 1.464 272 R HN 0.736 nan 8.270 nan 0.000 0.363 273 K N 0.000 120.336 120.400 -0.106 0.000 2.780 273 K HA 0.000 4.260 4.320 -0.099 0.000 0.191 273 K CA 0.000 56.106 56.287 -0.302 0.000 0.838 273 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543